5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide

C17H15BrClN5O2 — CID 18578875

IUPAC5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1nnn(Cc2ccc(Br)cc2)c1N
InChIInChI=1S/C17H15BrClN5O2/c1-26-14-7-6-12(19)8-13(14)21-17(25)15-16(20)24(23-22-15)9-10-2-4-11(18)5-3-10/h2-8H,9,20H2,1H3,(H,21,25)
InChIKeySKCNUAFCDTZUSL-UHFFFAOYSA-N
MW436.70 g/mol
LogP3.59
Rot. Bonds5

About 5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide

5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide (PubChem CID 18578875) has the molecular formula C17H15BrClN5O2 and a molecular weight of 436.70 g/mol. Its IUPAC name is 5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide
PubChem CID18578875
Molecular FormulaC17H15BrClN5O2
Molecular Weight436.70 g/mol
Exact Mass435.01
IUPAC Name5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1nnn(Cc2ccc(Br)cc2)c1N
InChIInChI=1S/C17H15BrClN5O2/c1-26-14-7-6-12(19)8-13(14)21-17(25)15-16(20)24(23-22-15)9-10-2-4-11(18)5-3-10/h2-8H,9,20H2,1H3,(H,21,25)
InChIKeySKCNUAFCDTZUSL-UHFFFAOYSA-N
XLogP3.59
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.70
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 18578877
5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide
CID 16800036
5-amino-1-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)triazole-4-carboxamide
CID 7385975
5-amino-N-(5-chloro-2-methoxyphenyl)-1-(4-chlorophenyl)triazole-4-carboxamide
CID 27245734
5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide
CID 7385969
5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 20853746
5-amino-1-[(4-chlorophenyl)methyl]-N-(2,5-difluorophenyl)triazole-4-carboxamide
CID 7385962
5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide
CID 20862629
5-amino-1-[(3-chlorophenyl)methyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide
CID 18578884
5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-methylphenyl)triazole-4-carboxamide
CID 20862674
5-amino-N-(3,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20862642
5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(4-bromo-3-methylphenyl)triazole-4-carboxamide
CID 16800037

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide (CID 18578875) is 5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide is COc1ccc(Cl)cc1NC(=O)c1nnn(Cc2ccc(Br)cc2)c1N.
What is the InChIKey of 5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide?
The InChIKey is SKCNUAFCDTZUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN5O2/c1-26-14-7-6-12(19)8-13(14)21-17(25)15-16(20)24(23-22-15)9-10-2-4-11(18)5-3-10/h2-8H,9,20H2,1H3,(H,21,25).
What are the key properties of 5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide?
5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide has a molecular weight of 436.70 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 18578875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).