5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide

C17H16FN5O — CID 50927803

IUPAC5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(Cc3ccccc3)c2N)cc1F
InChIInChI=1S/C17H16FN5O/c1-11-7-8-13(9-14(11)18)20-17(24)15-16(19)23(22-21-15)10-12-5-3-2-4-6-12/h2-9H,10,19H2,1H3,(H,20,24)
InChIKeyDVCGXGPGVOHHKV-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.61
Rot. Bonds4

About 5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide

5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide (PubChem CID 50927803) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is 5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
PubChem CID50927803
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(Cc3ccccc3)c2N)cc1F
InChIInChI=1S/C17H16FN5O/c1-11-7-8-13(9-14(11)18)20-17(24)15-16(19)23(22-21-15)10-12-5-3-2-4-6-12/h2-9H,10,19H2,1H3,(H,20,24)
InChIKeyDVCGXGPGVOHHKV-UHFFFAOYSA-N
XLogP2.61
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 20923733
3-benzyl-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 24652605
5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927834
5-amino-N-(3,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20862642
5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide
CID 7386091
5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
CID 20862542
5-amino-1-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)triazole-4-carboxamide
CID 2134328
N-(3-fluoro-4-methylphenyl)-1-[(3-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819055
5-amino-N-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
CID 7386138
5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
CID 7386140
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335050
5-amino-1-[(3-chlorophenyl)methyl]-N-(4-ethylphenyl)triazole-4-carboxamide
CID 7386062

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide (CID 50927803) is 5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide is Cc1ccc(NC(=O)c2nnn(Cc3ccccc3)c2N)cc1F.
What is the InChIKey of 5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide?
The InChIKey is DVCGXGPGVOHHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-11-7-8-13(9-14(11)18)20-17(24)15-16(19)23(22-21-15)10-12-5-3-2-4-6-12/h2-9H,10,19H2,1H3,(H,20,24).
What are the key properties of 5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide?
5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide has a molecular weight of 325.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 50927803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).