2-chloro-N-(1H-1,2,4-triazol-5-yl)acetamide 52938-49-5

Details:

Identification and Related Records
【Name】
2-chloro-N-(1H-1,2,4-triazol-5-yl)acetamide
【CAS Registry number】
52938-49-5
【Synonyms】
2-Chloro-N-(1H-[1,2,4]triazol-3-yl)-acetamide
2-chloro-n-(1h-1,2,4-triazol-5-yl)acetamide
2-chloro-N-(4H-1,2,4-triazol-3-yl)acetamide
NSC135733
AC1Q5NYI
AC1L5W7G
MolPort-001-965-387
MolPort-003-896-076
MolPort-019-856-964
AR-1E0544
BBL004986
STL138368
AKOS000301765
AKOS005716300
NSC-135733
BAS 01543979
TR-043691
MLS-0315827.0001
【Molecular Formula】
C4H5ClN4O (Products with the same molecular formula)
【Molecular Weight】
160.5617
【Inchi】
InChI=1/C4H5ClN4O/c5-1-3(10)8-4-6-2-7-9-4/h2H,1H2,(H2,6,7,8,9,10)
【Canonical SMILES】
C1=NNC(=N1)NC(=O)CCl
【MOL File】
52938-49-5.mol
Chemical and Physical Properties
【Density】
1.627g/cm3
【Boiling Point】
°Cat760mmHg
【Refractive Index】
1.65
【Flash Point】
°C
【Computed Properties】
Molecular Weight:160.5617 [g/mol]
Molecular Formula:C4H5ClN4O
XLogP3-AA:0.1
H-Bond Donor:2
H-Bond Acceptor:1
Rotatable Bond Count:2
Tautomer Count:13
Exact Mass:160.015189
MonoIsotopic Mass:160.015189
Topological Polar Surface Area:70.7
Heavy Atom Count:10
Formal Charge:0
Complexity:130
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:2
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:5