5-ethyl-N-(4-hydroxybutyl)-1H-1,2,4-triazole-3-carboxamide

C9H16N4O2 — CID 106844104

IUPAC5-ethyl-N-(4-hydroxybutyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCCc1nc(C(=O)NCCCCO)n[nH]1
InChIInChI=1S/C9H16N4O2/c1-2-7-11-8(13-12-7)9(15)10-5-3-4-6-14/h14H,2-6H2,1H3,(H,10,15)(H,11,12,13)
InChIKeyKUFMMXUSWCWGQE-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.13
Rot. Bonds6

About 5-ethyl-N-(4-hydroxybutyl)-1H-1,2,4-triazole-3-carboxamide

5-ethyl-N-(4-hydroxybutyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 106844104) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 5-ethyl-N-(4-hydroxybutyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-(4-hydroxybutyl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID106844104
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name5-ethyl-N-(4-hydroxybutyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCCc1nc(C(=O)NCCCCO)n[nH]1
InChIInChI=1S/C9H16N4O2/c1-2-7-11-8(13-12-7)9(15)10-5-3-4-6-14/h14H,2-6H2,1H3,(H,10,15)(H,11,12,13)
InChIKeyKUFMMXUSWCWGQE-UHFFFAOYSA-N
XLogP-0.13
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-N-(5-hydroxypentyl)-1H-1,2,4-triazole-3-carboxamide
CID 107319568
N-(3-cyclopentylpropyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide
CID 114137118
5-ethyl-N-(2-pyrrol-1-ylethyl)-1H-1,2,4-triazole-3-carboxamide
CID 106391218
5-cyclopropyl-N-(5-hydroxypentyl)-1H-1,2,4-triazole-3-carboxamide
CID 107319577
N-(2-amino-2-methylpropyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide
CID 115303347
N-(4-hydroxypentyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 106137463
5-ethyl-N-(2-pyrrolidin-2-ylethyl)-1H-1,2,4-triazole-3-carboxamide
CID 114793921
N-(2,3-dimethoxypropyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide
CID 114101659
5-ethyl-N-(2-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-3-carboxamide
CID 107155420
5-ethyl-N-[(1-methylcyclohexyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 114095110
5-ethyl-N-[(4-hydroxycyclohexyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 106137470
3-[[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid
CID 81063659

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-(4-hydroxybutyl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-ethyl-N-(4-hydroxybutyl)-1H-1,2,4-triazole-3-carboxamide (CID 106844104) is 5-ethyl-N-(4-hydroxybutyl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-ethyl-N-(4-hydroxybutyl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-ethyl-N-(4-hydroxybutyl)-1H-1,2,4-triazole-3-carboxamide is CCc1nc(C(=O)NCCCCO)n[nH]1.
What is the InChIKey of 5-ethyl-N-(4-hydroxybutyl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is KUFMMXUSWCWGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-2-7-11-8(13-12-7)9(15)10-5-3-4-6-14/h14H,2-6H2,1H3,(H,10,15)(H,11,12,13).
What are the key properties of 5-ethyl-N-(4-hydroxybutyl)-1H-1,2,4-triazole-3-carboxamide?
5-ethyl-N-(4-hydroxybutyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 212.25 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-(4-hydroxybutyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 106844104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).