5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide

C16H12ClF2N5O — CID 20862542

IUPAC5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
SMILESNc1c(C(=O)Nc2ccc(F)c(Cl)c2)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C16H12ClF2N5O/c17-12-7-11(5-6-13(12)19)21-16(25)14-15(20)24(23-22-14)8-9-1-3-10(18)4-2-9/h1-7H,8,20H2,(H,21,25)
InChIKeyNCGWOUIRFJPDSS-UHFFFAOYSA-N
MW363.76 g/mol
LogP3.09
Rot. Bonds4

About 5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide

5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide (PubChem CID 20862542) has the molecular formula C16H12ClF2N5O and a molecular weight of 363.76 g/mol. Its IUPAC name is 5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
PubChem CID20862542
Molecular FormulaC16H12ClF2N5O
Molecular Weight363.76 g/mol
Exact Mass363.07
IUPAC Name5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
SMILESNc1c(C(=O)Nc2ccc(F)c(Cl)c2)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C16H12ClF2N5O/c17-12-7-11(5-6-13(12)19)21-16(25)14-15(20)24(23-22-14)8-9-1-3-10(18)4-2-9/h1-7H,8,20H2,(H,21,25)
InChIKeyNCGWOUIRFJPDSS-UHFFFAOYSA-N
XLogP3.09
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)triazole-4-carboxamide
CID 2134328
5-amino-1-[(4-chlorophenyl)methyl]-N-(2,5-difluorophenyl)triazole-4-carboxamide
CID 7385962
5-amino-N-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
CID 7386138
5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide
CID 7385969
5-amino-1-[(4-chlorophenyl)methyl]-N-(4-propan-2-ylphenyl)triazole-4-carboxamide
CID 7385971
5-amino-N-(3-chloro-4-fluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923758
5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927803
5-amino-1-[(3-chlorophenyl)methyl]-N-(4-ethylphenyl)triazole-4-carboxamide
CID 7386062
1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101159
5-amino-1-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)triazole-4-carboxamide
CID 7385975
5-amino-N-(3,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20862642
5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide
CID 7386065

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide (CID 20862542) is 5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide is Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)nnn1Cc1ccc(F)cc1.
What is the InChIKey of 5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is NCGWOUIRFJPDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N5O/c17-12-7-11(5-6-13(12)19)21-16(25)14-15(20)24(23-22-14)8-9-1-3-10(18)4-2-9/h1-7H,8,20H2,(H,21,25).
What are the key properties of 5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 363.76 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 20862542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).