N-hex-5-ynyl-2-phenyltriazole-4-carboxamide

C15H16N4O — CID 103758153

IUPACN-hex-5-ynyl-2-phenyltriazole-4-carboxamide
SMILESC#CCCCCNC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C15H16N4O/c1-2-3-4-8-11-16-15(20)14-12-17-19(18-14)13-9-6-5-7-10-13/h1,5-7,9-10,12H,3-4,8,11H2,(H,16,20)
InChIKeyMYAQGYLDTNEMAL-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.80
Rot. Bonds6

About N-hex-5-ynyl-2-phenyltriazole-4-carboxamide

N-hex-5-ynyl-2-phenyltriazole-4-carboxamide (PubChem CID 103758153) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is N-hex-5-ynyl-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-hex-5-ynyl-2-phenyltriazole-4-carboxamide
PubChem CID103758153
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC NameN-hex-5-ynyl-2-phenyltriazole-4-carboxamide
SMILESC#CCCCCNC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C15H16N4O/c1-2-3-4-8-11-16-15(20)14-12-17-19(18-14)13-9-6-5-7-10-13/h1,5-7,9-10,12H,3-4,8,11H2,(H,16,20)
InChIKeyMYAQGYLDTNEMAL-UHFFFAOYSA-N
XLogP1.80
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-hex-5-ynyl-2-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

1-(2-phenyltriazol-4-yl)hex-5-yn-1-one
CID 105127556
1-(2-phenyltriazol-4-yl)pent-4-yn-1-one
CID 105100786
N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide
CID 63253686
N-(2-azidoethyl)-2-phenyltriazole-4-carboxamide
CID 61342677
N-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide
CID 46474779
2-phenyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride
CID 119448479
N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-phenyltriazole-4-carboxamide
CID 119101235
2-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]triazole-4-carboxamide
CID 134036061
2-[(2-phenyltriazole-4-carbonyl)-prop-2-ynylamino]acetic acid
CID 79271201
5-chloro-N-hex-5-ynylpyridine-2-carboxamide
CID 103757956
6-fluoro-N-hex-5-ynylpyridine-2-carboxamide
CID 103873748
1-[[(2-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544026

Frequently Asked Questions

What is the IUPAC name of N-hex-5-ynyl-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-hex-5-ynyl-2-phenyltriazole-4-carboxamide (CID 103758153) is N-hex-5-ynyl-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-hex-5-ynyl-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-hex-5-ynyl-2-phenyltriazole-4-carboxamide is C#CCCCCNC(=O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of N-hex-5-ynyl-2-phenyltriazole-4-carboxamide?
The InChIKey is MYAQGYLDTNEMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-2-3-4-8-11-16-15(20)14-12-17-19(18-14)13-9-6-5-7-10-13/h1,5-7,9-10,12H,3-4,8,11H2,(H,16,20).
What are the key properties of N-hex-5-ynyl-2-phenyltriazole-4-carboxamide?
N-hex-5-ynyl-2-phenyltriazole-4-carboxamide has a molecular weight of 268.32 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-ynyl-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 103758153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).