N-(3-hydroxy-2,2,4-trimethylpentyl)-1-phenyltriazole-4-carboxamide

C17H24N4O2 — CID 109380676

IUPACN-(3-hydroxy-2,2,4-trimethylpentyl)-1-phenyltriazole-4-carboxamide
SMILESCC(C)C(O)C(C)(C)CNC(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C17H24N4O2/c1-12(2)15(22)17(3,4)11-18-16(23)14-10-21(20-19-14)13-8-6-5-7-9-13/h5-10,12,15,22H,11H2,1-4H3,(H,18,23)
InChIKeyLVBWJLQDNDSKAU-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.04
Rot. Bonds6

About N-(3-hydroxy-2,2,4-trimethylpentyl)-1-phenyltriazole-4-carboxamide

N-(3-hydroxy-2,2,4-trimethylpentyl)-1-phenyltriazole-4-carboxamide (PubChem CID 109380676) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-(3-hydroxy-2,2,4-trimethylpentyl)-1-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2,4-trimethylpentyl)-1-phenyltriazole-4-carboxamide
PubChem CID109380676
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC NameN-(3-hydroxy-2,2,4-trimethylpentyl)-1-phenyltriazole-4-carboxamide
SMILESCC(C)C(O)C(C)(C)CNC(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C17H24N4O2/c1-12(2)15(22)17(3,4)11-18-16(23)14-10-21(20-19-14)13-8-6-5-7-9-13/h5-10,12,15,22H,11H2,1-4H3,(H,18,23)
InChIKeyLVBWJLQDNDSKAU-UHFFFAOYSA-N
XLogP2.04
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride
CID 119627298
N-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide
CID 66169267
methyl 2-[(1-phenyltriazole-4-carbonyl)amino]acetate
CID 43066587
2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid
CID 61261546
3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid
CID 43360787
1-(4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylpentyl)triazole-4-carboxamide
CID 111480696
N-(3-hydroxy-4-methoxybutyl)-1-phenyltriazole-4-carboxamide
CID 103877146
N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide
CID 106843500
4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid
CID 119188578
N-[2-(furan-2-yl)-2-hydroxyethyl]-1-phenyltriazole-4-carboxamide
CID 110888994
N,N-diethyl-1-phenyltriazole-4-carboxamide
CID 15048681
6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid
CID 119220200

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2,4-trimethylpentyl)-1-phenyltriazole-4-carboxamide?
The IUPAC name of N-(3-hydroxy-2,2,4-trimethylpentyl)-1-phenyltriazole-4-carboxamide (CID 109380676) is N-(3-hydroxy-2,2,4-trimethylpentyl)-1-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-(3-hydroxy-2,2,4-trimethylpentyl)-1-phenyltriazole-4-carboxamide?
The canonical SMILES for N-(3-hydroxy-2,2,4-trimethylpentyl)-1-phenyltriazole-4-carboxamide is CC(C)C(O)C(C)(C)CNC(=O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of N-(3-hydroxy-2,2,4-trimethylpentyl)-1-phenyltriazole-4-carboxamide?
The InChIKey is LVBWJLQDNDSKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12(2)15(22)17(3,4)11-18-16(23)14-10-21(20-19-14)13-8-6-5-7-9-13/h5-10,12,15,22H,11H2,1-4H3,(H,18,23).
What are the key properties of N-(3-hydroxy-2,2,4-trimethylpentyl)-1-phenyltriazole-4-carboxamide?
N-(3-hydroxy-2,2,4-trimethylpentyl)-1-phenyltriazole-4-carboxamide has a molecular weight of 316.40 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2,4-trimethylpentyl)-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 109380676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).