6-(1,2,4-triazol-1-yl)hex-2-en-1-ol

C8H13N3O — CID 70383221

IUPAC6-(1,2,4-triazol-1-yl)hex-2-en-1-ol
SMILESOCC=CCCCn1cncn1
InChIInChI=1S/C8H13N3O/c12-6-4-2-1-3-5-11-8-9-7-10-11/h2,4,7-8,12H,1,3,5-6H2
InChIKeyRVUYTUVBTNRCIY-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.61
Rot. Bonds5

About 6-(1,2,4-triazol-1-yl)hex-2-en-1-ol

6-(1,2,4-triazol-1-yl)hex-2-en-1-ol (PubChem CID 70383221) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 6-(1,2,4-triazol-1-yl)hex-2-en-1-ol.

Molecular Properties

Compound Name6-(1,2,4-triazol-1-yl)hex-2-en-1-ol
PubChem CID70383221
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name6-(1,2,4-triazol-1-yl)hex-2-en-1-ol
SMILESOCC=CCCCn1cncn1
InChIInChI=1S/C8H13N3O/c12-6-4-2-1-3-5-11-8-9-7-10-11/h2,4,7-8,12H,1,3,5-6H2
InChIKeyRVUYTUVBTNRCIY-UHFFFAOYSA-N
XLogP0.61
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,2,4-triazol-1-yl)butanehydrazide
CID 63572043
10-(1,2,4-triazol-1-yl)decan-1-amine
CID 19742667
N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 61037544
N-methyl-5-(1,2,4-triazol-1-yl)pentan-1-amine
CID 62449237
N-(3-hydroxypropyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 110899828
1-(3-methylsulfanylpropyl)-1,2,4-triazole
CID 115651022
1-(4,4-dimethylpentyl)-1,2,4-triazole
CID 59119249
1-(2-fluoroethyl)-1,2,4-triazole
CID 18406854
2-(1,2,4-triazol-1-yl)ethanamine
CID 3039957
2-[2-hydroxyethyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]ethanol
CID 162384997
2-amino-2-ethyl-5-(1,2,4-triazol-1-yl)pentan-1-ol
CID 106810043
benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate
CID 139080095

Frequently Asked Questions

What is the IUPAC name of 6-(1,2,4-triazol-1-yl)hex-2-en-1-ol?
The IUPAC name of 6-(1,2,4-triazol-1-yl)hex-2-en-1-ol (CID 70383221) is 6-(1,2,4-triazol-1-yl)hex-2-en-1-ol.
What is the SMILES notation for 6-(1,2,4-triazol-1-yl)hex-2-en-1-ol?
The canonical SMILES for 6-(1,2,4-triazol-1-yl)hex-2-en-1-ol is OCC=CCCCn1cncn1.
What is the InChIKey of 6-(1,2,4-triazol-1-yl)hex-2-en-1-ol?
The InChIKey is RVUYTUVBTNRCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c12-6-4-2-1-3-5-11-8-9-7-10-11/h2,4,7-8,12H,1,3,5-6H2.
What are the key properties of 6-(1,2,4-triazol-1-yl)hex-2-en-1-ol?
6-(1,2,4-triazol-1-yl)hex-2-en-1-ol has a molecular weight of 167.21 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,4-triazol-1-yl)hex-2-en-1-ol is sourced from PubChem (CID 70383221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).