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

C9H17N3O — CID 70536493

IUPAC1-(1,2,4-triazol-1-yl)heptan-4-ol
SMILESCCCC(O)CCCn1cncn1
InChIInChI=1S/C9H17N3O/c1-2-4-9(13)5-3-6-12-8-10-7-11-12/h7-9,13H,2-6H2,1H3
InChIKeyYRFUEMDAQQWQIF-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.22
Rot. Bonds6

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

1-(1,2,4-triazol-1-yl)heptan-4-ol (PubChem CID 70536493) 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-4-ol.

Molecular Properties

Compound Name1-(1,2,4-triazol-1-yl)heptan-4-ol
PubChem CID70536493
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name1-(1,2,4-triazol-1-yl)heptan-4-ol
SMILESCCCC(O)CCCn1cncn1
InChIInChI=1S/C9H17N3O/c1-2-4-9(13)5-3-6-12-8-10-7-11-12/h7-9,13H,2-6H2,1H3
InChIKeyYRFUEMDAQQWQIF-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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazol-1-yl)heptan-4-ol?
The IUPAC name of 1-(1,2,4-triazol-1-yl)heptan-4-ol (CID 70536493) is 1-(1,2,4-triazol-1-yl)heptan-4-ol.
What is the SMILES notation for 1-(1,2,4-triazol-1-yl)heptan-4-ol?
The canonical SMILES for 1-(1,2,4-triazol-1-yl)heptan-4-ol is CCCC(O)CCCn1cncn1.
What is the InChIKey of 1-(1,2,4-triazol-1-yl)heptan-4-ol?
The InChIKey is YRFUEMDAQQWQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-2-4-9(13)5-3-6-12-8-10-7-11-12/h7-9,13H,2-6H2,1H3.
What are the key properties of 1-(1,2,4-triazol-1-yl)heptan-4-ol?
1-(1,2,4-triazol-1-yl)heptan-4-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-4-ol is sourced from PubChem (CID 70536493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).