N-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide

C13H16N4O3 — CID 66169267

IUPACN-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide
SMILESCC(O)(CO)CNC(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C13H16N4O3/c1-13(20,9-18)8-14-12(19)11-7-17(16-15-11)10-5-3-2-4-6-10/h2-7,18,20H,8-9H2,1H3,(H,14,19)
InChIKeyBFVIUHDXHJIZMO-UHFFFAOYSA-N
MW276.30 g/mol
LogP-0.26
Rot. Bonds5

About N-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide

N-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide (PubChem CID 66169267) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide
PubChem CID66169267
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide
SMILESCC(O)(CO)CNC(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C13H16N4O3/c1-13(20,9-18)8-14-12(19)11-7-17(16-15-11)10-5-3-2-4-6-10/h2-7,18,20H,8-9H2,1H3,(H,14,19)
InChIKeyBFVIUHDXHJIZMO-UHFFFAOYSA-N
XLogP-0.26
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride
CID 119627298
N-(3-hydroxy-2,2,4-trimethylpentyl)-1-phenyltriazole-4-carboxamide
CID 109380676
methyl 2-[(1-phenyltriazole-4-carbonyl)amino]acetate
CID 43066587
N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide
CID 106843500
2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid
CID 61261546
3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid
CID 43360787
N-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide
CID 104981237
6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid
CID 119220200
N-[(1,5-dimethylpyrrol-2-yl)methyl]-1-phenyltriazole-4-carboxamide
CID 46407569
1-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)triazole-4-carboxamide
CID 111441794
N-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide
CID 111433180
N-(3-hydroxy-4-methoxybutyl)-1-phenyltriazole-4-carboxamide
CID 103877146

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide?
The IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide (CID 66169267) is N-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide?
The canonical SMILES for N-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide is CC(O)(CO)CNC(=O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of N-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide?
The InChIKey is BFVIUHDXHJIZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-13(20,9-18)8-14-12(19)11-7-17(16-15-11)10-5-3-2-4-6-10/h2-7,18,20H,8-9H2,1H3,(H,14,19).
What are the key properties of N-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide?
N-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide has a molecular weight of 276.30 g/mol, XLogP of -0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 66169267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).