1-(1,2,4-triazol-1-yl)heptan-3-ol

C9H17N3O — CID 70536487

IUPAC1-(1,2,4-triazol-1-yl)heptan-3-ol
SMILESCCCCC(O)CCn1cncn1
InChIInChI=1S/C9H17N3O/c1-2-3-4-9(13)5-6-12-8-10-7-11-12/h7-9,13H,2-6H2,1H3
InChIKeyHJQZBGWIEQMGNO-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.22
Rot. Bonds6

About 1-(1,2,4-triazol-1-yl)heptan-3-ol

1-(1,2,4-triazol-1-yl)heptan-3-ol (PubChem CID 70536487) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-(1,2,4-triazol-1-yl)heptan-3-ol.

Molecular Properties

Compound Name1-(1,2,4-triazol-1-yl)heptan-3-ol
PubChem CID70536487
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name1-(1,2,4-triazol-1-yl)heptan-3-ol
SMILESCCCCC(O)CCn1cncn1
InChIInChI=1S/C9H17N3O/c1-2-3-4-9(13)5-6-12-8-10-7-11-12/h7-9,13H,2-6H2,1H3
InChIKeyHJQZBGWIEQMGNO-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,2,4-triazol-1-yl)heptan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazol-1-yl)heptan-3-ol?
The IUPAC name of 1-(1,2,4-triazol-1-yl)heptan-3-ol (CID 70536487) is 1-(1,2,4-triazol-1-yl)heptan-3-ol.
What is the SMILES notation for 1-(1,2,4-triazol-1-yl)heptan-3-ol?
The canonical SMILES for 1-(1,2,4-triazol-1-yl)heptan-3-ol is CCCCC(O)CCn1cncn1.
What is the InChIKey of 1-(1,2,4-triazol-1-yl)heptan-3-ol?
The InChIKey is HJQZBGWIEQMGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-2-3-4-9(13)5-6-12-8-10-7-11-12/h7-9,13H,2-6H2,1H3.
What are the key properties of 1-(1,2,4-triazol-1-yl)heptan-3-ol?
1-(1,2,4-triazol-1-yl)heptan-3-ol has a molecular weight of 183.25 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-triazol-1-yl)heptan-3-ol is sourced from PubChem (CID 70536487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).