5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide

C18H18ClN5O3 — CID 7385969

IUPAC5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide
SMILESCOc1cc(NC(=O)c2nnn(Cc3ccc(Cl)cc3)c2N)cc(OC)c1
InChIInChI=1S/C18H18ClN5O3/c1-26-14-7-13(8-15(9-14)27-2)21-18(25)16-17(20)24(23-22-16)10-11-3-5-12(19)6-4-11/h3-9H,10,20H2,1-2H3,(H,21,25)
InChIKeyORRBOCZQINTHAG-UHFFFAOYSA-N
MW387.83 g/mol
LogP2.83
Rot. Bonds6

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

5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide (PubChem CID 7385969) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is 5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide
PubChem CID7385969
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide
SMILESCOc1cc(NC(=O)c2nnn(Cc3ccc(Cl)cc3)c2N)cc(OC)c1
InChIInChI=1S/C18H18ClN5O3/c1-26-14-7-13(8-15(9-14)27-2)21-18(25)16-17(20)24(23-22-16)10-11-3-5-12(19)6-4-11/h3-9H,10,20H2,1-2H3,(H,21,25)
InChIKeyORRBOCZQINTHAG-UHFFFAOYSA-N
XLogP2.83
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-N-(3,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20862642
5-amino-1-[(4-chlorophenyl)methyl]-N-(4-propan-2-ylphenyl)triazole-4-carboxamide
CID 7385971
5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
CID 20862542
5-amino-1-[(4-methoxyphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 1263588
5-amino-1-[(4-chlorophenyl)methyl]-N-(2,5-difluorophenyl)triazole-4-carboxamide
CID 7385962
5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide
CID 18578875
5-amino-1-[(3-chlorophenyl)methyl]-N-(4-ethylphenyl)triazole-4-carboxamide
CID 7386062
5-amino-1-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide
CID 20923599
5-amino-1-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)triazole-4-carboxamide
CID 7385975
5-amino-1-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)triazole-4-carboxamide
CID 2134328
5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
CID 46948721
5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927803

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide (CID 7385969) is 5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide is COc1cc(NC(=O)c2nnn(Cc3ccc(Cl)cc3)c2N)cc(OC)c1.
What is the InChIKey of 5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide?
The InChIKey is ORRBOCZQINTHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c1-26-14-7-13(8-15(9-14)27-2)21-18(25)16-17(20)24(23-22-16)10-11-3-5-12(19)6-4-11/h3-9H,10,20H2,1-2H3,(H,21,25).
What are the key properties of 5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide?
5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide has a molecular weight of 387.83 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 7385969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).