3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]propan-1-ol

C18H27N3O — CID 139311820

IUPAC3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]propan-1-ol
SMILESCC(C)CCCCc1ccc(-n2cc(CCCO)nn2)cc1
InChIInChI=1S/C18H27N3O/c1-15(2)6-3-4-7-16-9-11-18(12-10-16)21-14-17(19-20-21)8-5-13-22/h9-12,14-15,22H,3-8,13H2,1-2H3
InChIKeyQXCJRBABLIHOLD-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.56
Rot. Bonds9

About 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]propan-1-ol

3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]propan-1-ol (PubChem CID 139311820) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]propan-1-ol
PubChem CID139311820
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]propan-1-ol
SMILESCC(C)CCCCc1ccc(-n2cc(CCCO)nn2)cc1
InChIInChI=1S/C18H27N3O/c1-15(2)6-3-4-7-16-9-11-18(12-10-16)21-14-17(19-20-21)8-5-13-22/h9-12,14-15,22H,3-8,13H2,1-2H3
InChIKeyQXCJRBABLIHOLD-UHFFFAOYSA-N
XLogP3.56
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.56
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 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]propan-1-ol?
The IUPAC name of 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]propan-1-ol (CID 139311820) is 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]propan-1-ol?
The canonical SMILES for 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]propan-1-ol is CC(C)CCCCc1ccc(-n2cc(CCCO)nn2)cc1.
What is the InChIKey of 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]propan-1-ol?
The InChIKey is QXCJRBABLIHOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-15(2)6-3-4-7-16-9-11-18(12-10-16)21-14-17(19-20-21)8-5-13-22/h9-12,14-15,22H,3-8,13H2,1-2H3.
What are the key properties of 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]propan-1-ol?
3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]propan-1-ol has a molecular weight of 301.43 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]propan-1-ol is sourced from PubChem (CID 139311820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).