6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid

C15H18N4O3 — CID 119220200

IUPAC6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C15H18N4O3/c20-14(21)9-5-2-6-10-16-15(22)13-11-19(18-17-13)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,16,22)(H,20,21)
InChIKeyNKSXDBGIYQSMHF-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.64
Rot. Bonds8

About 6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid

6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid (PubChem CID 119220200) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid
PubChem CID119220200
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C15H18N4O3/c20-14(21)9-5-2-6-10-16-15(22)13-11-19(18-17-13)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,16,22)(H,20,21)
InChIKeyNKSXDBGIYQSMHF-UHFFFAOYSA-N
XLogP1.64
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide
CID 106843500
N-(3-morpholin-4-ylpropyl)-1-phenyltriazole-4-carboxamide
CID 46407515
1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide
CID 20973744
methyl 2-[(1-phenyltriazole-4-carbonyl)amino]acetate
CID 43066587
6-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]hexanoic acid
CID 119219901
N-(2-amino-2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride
CID 119627298
5-[[4-(tetrazol-1-yl)benzoyl]amino]pentanoic acid
CID 62033210
6-(pyridine-2-carbonylamino)hexanoic acid
CID 16792895
N-(3-hydroxy-4-methoxybutyl)-1-phenyltriazole-4-carboxamide
CID 103877146
N-[(1,5-dimethylpyrrol-2-yl)methyl]-1-phenyltriazole-4-carboxamide
CID 46407569
5-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 119234819
[2-[[1-hydrazinyl-1-oxo-6-[(1-phenyltriazole-4-carbonyl)amino]hexan-2-yl]amino]-2-oxoethyl]-trimethylazanium
CID 172795677

Frequently Asked Questions

What is the IUPAC name of 6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid (CID 119220200) is 6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid is O=C(O)CCCCCNC(=O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid?
The InChIKey is NKSXDBGIYQSMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c20-14(21)9-5-2-6-10-16-15(22)13-11-19(18-17-13)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,16,22)(H,20,21).
What are the key properties of 6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid?
6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid has a molecular weight of 302.33 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-phenyltriazole-4-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 119220200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).