2-(1,2,4-triazol-1-yl)heptan-1-ol

C9H17N3O — CID 70536507

IUPAC2-(1,2,4-triazol-1-yl)heptan-1-ol
SMILESCCCCCC(CO)n1cncn1
InChIInChI=1S/C9H17N3O/c1-2-3-4-5-9(6-13)12-8-10-7-11-12/h7-9,13H,2-6H2,1H3
InChIKeySHISCILIRFEWHP-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.39
Rot. Bonds6

About 2-(1,2,4-triazol-1-yl)heptan-1-ol

2-(1,2,4-triazol-1-yl)heptan-1-ol (PubChem CID 70536507) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)heptan-1-ol.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)heptan-1-ol
PubChem CID70536507
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name2-(1,2,4-triazol-1-yl)heptan-1-ol
SMILESCCCCCC(CO)n1cncn1
InChIInChI=1S/C9H17N3O/c1-2-3-4-5-9(6-13)12-8-10-7-11-12/h7-9,13H,2-6H2,1H3
InChIKeySHISCILIRFEWHP-UHFFFAOYSA-N
XLogP1.39
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)heptan-1-ol?
The IUPAC name of 2-(1,2,4-triazol-1-yl)heptan-1-ol (CID 70536507) is 2-(1,2,4-triazol-1-yl)heptan-1-ol.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)heptan-1-ol?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)heptan-1-ol is CCCCCC(CO)n1cncn1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)heptan-1-ol?
The InChIKey is SHISCILIRFEWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-2-3-4-5-9(6-13)12-8-10-7-11-12/h7-9,13H,2-6H2,1H3.
What are the key properties of 2-(1,2,4-triazol-1-yl)heptan-1-ol?
2-(1,2,4-triazol-1-yl)heptan-1-ol has a molecular weight of 183.25 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)heptan-1-ol is sourced from PubChem (CID 70536507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).