5-amino-1-[[3-chloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide

C17H13Cl2N5O2 — CID 10068949

IUPAC5-amino-1-[[3-chloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2ccc(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N
InChIInChI=1S/C17H13Cl2N5O2/c18-11-4-2-10(3-5-11)15(25)12-6-1-9(7-13(12)19)8-24-16(20)14(17(21)26)22-23-24/h1-7H,8,20H2,(H2,21,26)
InChIKeyWESZQITXHYOFDD-UHFFFAOYSA-N
MW390.23 g/mol
LogP2.55
Rot. Bonds5

About 5-amino-1-[[3-chloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide

5-amino-1-[[3-chloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 10068949) has the molecular formula C17H13Cl2N5O2 and a molecular weight of 390.23 g/mol. Its IUPAC name is 5-amino-1-[[3-chloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[[3-chloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID10068949
Molecular FormulaC17H13Cl2N5O2
Molecular Weight390.23 g/mol
Exact Mass389.04
IUPAC Name5-amino-1-[[3-chloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2ccc(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N
InChIInChI=1S/C17H13Cl2N5O2/c18-11-4-2-10(3-5-11)15(25)12-6-1-9(7-13(12)19)8-24-16(20)14(17(21)26)22-23-24/h1-7H,8,20H2,(H2,21,26)
InChIKeyWESZQITXHYOFDD-UHFFFAOYSA-N
XLogP2.55
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[3-chloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[[3-chloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide (CID 10068949) is 5-amino-1-[[3-chloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[[3-chloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[[3-chloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide is NC(=O)c1nnn(Cc2ccc(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N.
What is the InChIKey of 5-amino-1-[[3-chloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is WESZQITXHYOFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5O2/c18-11-4-2-10(3-5-11)15(25)12-6-1-9(7-13(12)19)8-24-16(20)14(17(21)26)22-23-24/h1-7H,8,20H2,(H2,21,26).
What are the key properties of 5-amino-1-[[3-chloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide?
5-amino-1-[[3-chloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 390.23 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[3-chloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 10068949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).