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

C10H19N3O — CID 67860578

IUPAC1-(1,2,4-triazol-1-yl)octan-2-ol
SMILESCCCCCCC(O)Cn1cncn1
InChIInChI=1S/C10H19N3O/c1-2-3-4-5-6-10(14)7-13-9-11-8-12-13/h8-10,14H,2-7H2,1H3
InChIKeyBTQASQNQZYZFKI-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.61
Rot. Bonds7

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

1-(1,2,4-triazol-1-yl)octan-2-ol (PubChem CID 67860578) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-(1,2,4-triazol-1-yl)octan-2-ol.

Molecular Properties

Compound Name1-(1,2,4-triazol-1-yl)octan-2-ol
PubChem CID67860578
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name1-(1,2,4-triazol-1-yl)octan-2-ol
SMILESCCCCCCC(O)Cn1cncn1
InChIInChI=1S/C10H19N3O/c1-2-3-4-5-6-10(14)7-13-9-11-8-12-13/h8-10,14H,2-7H2,1H3
InChIKeyBTQASQNQZYZFKI-UHFFFAOYSA-N
XLogP1.61
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.61
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 1-(1,2,4-triazol-1-yl)octan-2-ol?
The IUPAC name of 1-(1,2,4-triazol-1-yl)octan-2-ol (CID 67860578) is 1-(1,2,4-triazol-1-yl)octan-2-ol.
What is the SMILES notation for 1-(1,2,4-triazol-1-yl)octan-2-ol?
The canonical SMILES for 1-(1,2,4-triazol-1-yl)octan-2-ol is CCCCCCC(O)Cn1cncn1.
What is the InChIKey of 1-(1,2,4-triazol-1-yl)octan-2-ol?
The InChIKey is BTQASQNQZYZFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O/c1-2-3-4-5-6-10(14)7-13-9-11-8-12-13/h8-10,14H,2-7H2,1H3.
What are the key properties of 1-(1,2,4-triazol-1-yl)octan-2-ol?
1-(1,2,4-triazol-1-yl)octan-2-ol has a molecular weight of 197.28 g/mol, XLogP of 1.61, 7 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)octan-2-ol is sourced from PubChem (CID 67860578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).