3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol

C13H17N3O — CID 113374462

IUPAC3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol
SMILESCc1ccc(-n2cc(CCCO)nn2)cc1C
InChIInChI=1S/C13H17N3O/c1-10-5-6-13(8-11(10)2)16-9-12(14-15-16)4-3-7-17/h5-6,8-9,17H,3-4,7H2,1-2H3
InChIKeyWFOWMVIGFBOOEW-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.81
Rot. Bonds4

About 3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol

3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol (PubChem CID 113374462) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol
PubChem CID113374462
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol
SMILESCc1ccc(-n2cc(CCCO)nn2)cc1C
InChIInChI=1S/C13H17N3O/c1-10-5-6-13(8-11(10)2)16-9-12(14-15-16)4-3-7-17/h5-6,8-9,17H,3-4,7H2,1-2H3
InChIKeyWFOWMVIGFBOOEW-UHFFFAOYSA-N
XLogP1.81
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol?
The IUPAC name of 3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol (CID 113374462) is 3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol.
What is the SMILES notation for 3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol?
The canonical SMILES for 3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol is Cc1ccc(-n2cc(CCCO)nn2)cc1C.
What is the InChIKey of 3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol?
The InChIKey is WFOWMVIGFBOOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-5-6-13(8-11(10)2)16-9-12(14-15-16)4-3-7-17/h5-6,8-9,17H,3-4,7H2,1-2H3.
What are the key properties of 3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol?
3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol has a molecular weight of 231.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol is sourced from PubChem (CID 113374462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).