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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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).