N-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide

C13H16N4O2 — CID 104981237

IUPACN-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide
SMILESCC[C@@H](CO)NC(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C13H16N4O2/c1-2-10(9-18)14-13(19)12-8-17(16-15-12)11-6-4-3-5-7-11/h3-8,10,18H,2,9H2,1H3,(H,14,19)/t10-/m0/s1
InChIKeyKKZJIJGWFUSXKN-JTQLQIEISA-N
MW260.30 g/mol
LogP0.77
Rot. Bonds5

About N-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide

N-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide (PubChem CID 104981237) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide
PubChem CID104981237
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide
SMILESCC[C@@H](CO)NC(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C13H16N4O2/c1-2-10(9-18)14-13(19)12-8-17(16-15-12)11-6-4-3-5-7-11/h3-8,10,18H,2,9H2,1H3,(H,14,19)/t10-/m0/s1
InChIKeyKKZJIJGWFUSXKN-JTQLQIEISA-N
XLogP0.77
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-hydroxybutan-2-yl)-1-phenylpyrazole-3-carboxamide
CID 43428002
3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid
CID 43360787
4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid
CID 119188578
N-(2-amino-2-oxo-1-phenylethyl)-1-phenyltriazole-4-carboxamide
CID 56811941
N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-1-phenyltriazole-4-carboxamide
CID 56914942
N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide
CID 106843500
3-(4-chlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]-1-phenylpyrazole-4-carboxamide
CID 7721800
methyl 2-[(1-phenyltriazole-4-carbonyl)amino]acetate
CID 43066587
N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 13129547
1-phenyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]triazole-4-carboxamide
CID 146089612
N-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide
CID 66169267
N-(1-hydroxybutan-2-yl)pyridine-2-carboxamide
CID 43392707

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide (CID 104981237) is N-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide is CC[C@@H](CO)NC(=O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of N-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide?
The InChIKey is KKZJIJGWFUSXKN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-10(9-18)14-13(19)12-8-17(16-15-12)11-6-4-3-5-7-11/h3-8,10,18H,2,9H2,1H3,(H,14,19)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide?
N-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide has a molecular weight of 260.30 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 104981237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).