N-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide

C13H15FN4O — CID 95086934

IUPACN-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide
SMILESCC[C@@H](C)NC(=O)c1cn(-c2cccc(F)c2)nn1
InChIInChI=1S/C13H15FN4O/c1-3-9(2)15-13(19)12-8-18(17-16-12)11-6-4-5-10(14)7-11/h4-9H,3H2,1-2H3,(H,15,19)/t9-/m1/s1
InChIKeyCHFRLAWQANVCGB-SECBINFHSA-N
MW262.29 g/mol
LogP1.93
Rot. Bonds4

About N-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide

N-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide (PubChem CID 95086934) has the molecular formula C13H15FN4O and a molecular weight of 262.29 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide
PubChem CID95086934
Molecular FormulaC13H15FN4O
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC NameN-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide
SMILESCC[C@@H](C)NC(=O)c1cn(-c2cccc(F)c2)nn1
InChIInChI=1S/C13H15FN4O/c1-3-9(2)15-13(19)12-8-18(17-16-12)11-6-4-5-10(14)7-11/h4-9H,3H2,1-2H3,(H,15,19)/t9-/m1/s1
InChIKeyCHFRLAWQANVCGB-SECBINFHSA-N
XLogP1.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid
CID 43360787
N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 120505265
2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone
CID 62581957
N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 120505264
N-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide
CID 104981237
N-butan-2-yl-3-(tetrazol-1-yl)benzamide
CID 42651210
1-(3-ethylphenyl)triazole-4-carbohydrazide
CID 112708382
N-[(2S)-butan-2-yl]-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 40660594
4-ethyl-1-(3-fluorophenyl)triazole
CID 144663333
4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid
CID 119188578
N-[2-(methylamino)propyl]-1-(3-methylphenyl)triazole-4-carboxamide;hydrochloride
CID 120831934
N-[[1-(3-fluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205643

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide (CID 95086934) is N-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide is CC[C@@H](C)NC(=O)c1cn(-c2cccc(F)c2)nn1.
What is the InChIKey of N-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide?
The InChIKey is CHFRLAWQANVCGB-SECBINFHSA-N. The full InChI is InChI=1S/C13H15FN4O/c1-3-9(2)15-13(19)12-8-18(17-16-12)11-6-4-5-10(14)7-11/h4-9H,3H2,1-2H3,(H,15,19)/t9-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide?
N-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide has a molecular weight of 262.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 95086934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).