5-amino-1-[[3,5-dichloro-4-(4-chlorophenyl)phenyl]methyl]triazole-4-carboxamide

C16H12Cl3N5O — CID 118862569

IUPAC5-amino-1-[[3,5-dichloro-4-(4-chlorophenyl)phenyl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2cc(Cl)c(-c3ccc(Cl)cc3)c(Cl)c2)c1N
InChIInChI=1S/C16H12Cl3N5O/c17-10-3-1-9(2-4-10)13-11(18)5-8(6-12(13)19)7-24-15(20)14(16(21)25)22-23-24/h1-6H,7,20H2,(H2,21,25)
InChIKeyDZJRKQIQGMPJDF-UHFFFAOYSA-N
MW396.67 g/mol
LogP3.63
Rot. Bonds4

About 5-amino-1-[[3,5-dichloro-4-(4-chlorophenyl)phenyl]methyl]triazole-4-carboxamide

5-amino-1-[[3,5-dichloro-4-(4-chlorophenyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118862569) has the molecular formula C16H12Cl3N5O and a molecular weight of 396.67 g/mol. Its IUPAC name is 5-amino-1-[[3,5-dichloro-4-(4-chlorophenyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[[3,5-dichloro-4-(4-chlorophenyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID118862569
Molecular FormulaC16H12Cl3N5O
Molecular Weight396.67 g/mol
Exact Mass395.01
IUPAC Name5-amino-1-[[3,5-dichloro-4-(4-chlorophenyl)phenyl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2cc(Cl)c(-c3ccc(Cl)cc3)c(Cl)c2)c1N
InChIInChI=1S/C16H12Cl3N5O/c17-10-3-1-9(2-4-10)13-11(18)5-8(6-12(13)19)7-24-15(20)14(16(21)25)22-23-24/h1-6H,7,20H2,(H2,21,25)
InChIKeyDZJRKQIQGMPJDF-UHFFFAOYSA-N
XLogP3.63
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.67
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[3,5-dichloro-4-(4-chlorophenyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[[3,5-dichloro-4-(4-chlorophenyl)phenyl]methyl]triazole-4-carboxamide (CID 118862569) is 5-amino-1-[[3,5-dichloro-4-(4-chlorophenyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[[3,5-dichloro-4-(4-chlorophenyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[[3,5-dichloro-4-(4-chlorophenyl)phenyl]methyl]triazole-4-carboxamide is NC(=O)c1nnn(Cc2cc(Cl)c(-c3ccc(Cl)cc3)c(Cl)c2)c1N.
What is the InChIKey of 5-amino-1-[[3,5-dichloro-4-(4-chlorophenyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is DZJRKQIQGMPJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N5O/c17-10-3-1-9(2-4-10)13-11(18)5-8(6-12(13)19)7-24-15(20)14(16(21)25)22-23-24/h1-6H,7,20H2,(H2,21,25).
What are the key properties of 5-amino-1-[[3,5-dichloro-4-(4-chlorophenyl)phenyl]methyl]triazole-4-carboxamide?
5-amino-1-[[3,5-dichloro-4-(4-chlorophenyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 396.67 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[3,5-dichloro-4-(4-chlorophenyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118862569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).