2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide

C18H16ClN5O2 — CID 15567879

IUPAC2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide
SMILESNCC(=O)NCc1nncn1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H16ClN5O2/c19-13-6-7-15(14(8-13)18(26)12-4-2-1-3-5-12)24-11-22-23-16(24)10-21-17(25)9-20/h1-8,11H,9-10,20H2,(H,21,25)
InChIKeyVQNCSGAQEIJLQB-UHFFFAOYSA-N
MW369.81 g/mol
LogP1.73
Rot. Bonds6

About 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide

2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 15567879) has the molecular formula C18H16ClN5O2 and a molecular weight of 369.81 g/mol. Its IUPAC name is 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide
PubChem CID15567879
Molecular FormulaC18H16ClN5O2
Molecular Weight369.81 g/mol
Exact Mass369.10
IUPAC Name2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide
SMILESNCC(=O)NCc1nncn1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H16ClN5O2/c19-13-6-7-15(14(8-13)18(26)12-4-2-1-3-5-12)24-11-22-23-16(24)10-21-17(25)9-20/h1-8,11H,9-10,20H2,(H,21,25)
InChIKeyVQNCSGAQEIJLQB-UHFFFAOYSA-N
XLogP1.73
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(((2-Aminoacetyl)amino)methyl)-1-(4-chloro-2-(2-chlorobenzoyl)phenyl)-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide
CID 5069
1H-1,2,4-Triazole-3-carboxamide, 5-(((2-aminoacetyl)amino)methyl)-1-(4-chloro-2-(2-chlorobenzoyl)phenyl)-N,N-dimethyl-, hydrochloride (1:1)
CID 9958041
4-chloro-N-[6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]benzamide
CID 13822921
(5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)phenyl)(2-chlorophenyl)methanone
CID 626552
[5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)phenyl]phenylmethanone
CID 12246016
N-[4-chloro-2-(phenylcarbonyl)phenyl]-2-(3-nitro(1,2,4-triazolyl))acetamide
CID 1203729
3-[(4-Chloro-phenylamino)-methyl]-1-(2-oxo-2-phenyl-ethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-1-ium
CID 12005573
2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(5-chloro-2-[1,2,4]triazol-1-yl-benzyl)-acetamide
CID 44332934
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135715117
4-(2-Benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-carboxaldehyde
CID 12611940
1H-Imidazole-1-acetamide, N-(2-benzoyl-4-chlorophenyl)-N-methyl-
CID 3053914
Rilmazafone hydrochloride dihydrate
CID 135366

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide?
The IUPAC name of 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide (CID 15567879) is 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide.
What is the SMILES notation for 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide?
The canonical SMILES for 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide is NCC(=O)NCc1nncn1-c1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide?
The InChIKey is VQNCSGAQEIJLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2/c19-13-6-7-15(14(8-13)18(26)12-4-2-1-3-5-12)24-11-22-23-16(24)10-21-17(25)9-20/h1-8,11H,9-10,20H2,(H,21,25).
What are the key properties of 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide?
2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 369.81 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-(2-benzoyl-4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 15567879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).