N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide

C13H16N4O2 — CID 106843500

IUPACN-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide
SMILESO=C(NCCCCO)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C13H16N4O2/c18-9-5-4-8-14-13(19)12-10-17(16-15-12)11-6-2-1-3-7-11/h1-3,6-7,10,18H,4-5,8-9H2,(H,14,19)
InChIKeyLVDALNOJIXHGIA-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.77
Rot. Bonds6

About N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide

N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide (PubChem CID 106843500) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide
PubChem CID106843500
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide
SMILESO=C(NCCCCO)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C13H16N4O2/c18-9-5-4-8-14-13(19)12-10-17(16-15-12)11-6-2-1-3-7-11/h1-3,6-7,10,18H,4-5,8-9H2,(H,14,19)
InChIKeyLVDALNOJIXHGIA-UHFFFAOYSA-N
XLogP0.77
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid
CID 119220200
N-(3-morpholin-4-ylpropyl)-1-phenyltriazole-4-carboxamide
CID 46407515
N-(4-hydroxybutyl)-1-phenylpyrazole-3-carboxamide
CID 106843256
1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide
CID 20973744
methyl 2-[(1-phenyltriazole-4-carbonyl)amino]acetate
CID 43066587
N-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide
CID 66169267
N-(2-amino-2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride
CID 119627298
N-(3-hydroxy-4-methoxybutyl)-1-phenyltriazole-4-carboxamide
CID 103877146
[2-[[1-hydrazinyl-1-oxo-6-[(1-phenyltriazole-4-carbonyl)amino]hexan-2-yl]amino]-2-oxoethyl]-trimethylazanium
CID 172795677
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide
CID 46431818
N-(3-aminopropyl)-1-(4-methylphenyl)triazole-4-carboxamide;hydrochloride
CID 119405590
N-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide
CID 111433180

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide?
The IUPAC name of N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide (CID 106843500) is N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide?
The canonical SMILES for N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide is O=C(NCCCCO)c1cn(-c2ccccc2)nn1.
What is the InChIKey of N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide?
The InChIKey is LVDALNOJIXHGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c18-9-5-4-8-14-13(19)12-10-17(16-15-12)11-6-2-1-3-7-11/h1-3,6-7,10,18H,4-5,8-9H2,(H,14,19).
What are the key properties of N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide?
N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide has a molecular weight of 260.30 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 106843500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).