1-[1-(2,6-dimethylphenyl)triazol-4-yl]propan-1-ol

C13H17N3O — CID 136572305

IUPAC1-[1-(2,6-dimethylphenyl)triazol-4-yl]propan-1-ol
SMILESCCC(O)c1cn(-c2c(C)cccc2C)nn1
InChIInChI=1S/C13H17N3O/c1-4-12(17)11-8-16(15-14-11)13-9(2)6-5-7-10(13)3/h5-8,12,17H,4H2,1-3H3
InChIKeyGWAHDVMRTYNQFB-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.33
Rot. Bonds3

About 1-[1-(2,6-dimethylphenyl)triazol-4-yl]propan-1-ol

1-[1-(2,6-dimethylphenyl)triazol-4-yl]propan-1-ol (PubChem CID 136572305) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[1-(2,6-dimethylphenyl)triazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name1-[1-(2,6-dimethylphenyl)triazol-4-yl]propan-1-ol
PubChem CID136572305
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-[1-(2,6-dimethylphenyl)triazol-4-yl]propan-1-ol
SMILESCCC(O)c1cn(-c2c(C)cccc2C)nn1
InChIInChI=1S/C13H17N3O/c1-4-12(17)11-8-16(15-14-11)13-9(2)6-5-7-10(13)3/h5-8,12,17H,4H2,1-3H3
InChIKeyGWAHDVMRTYNQFB-UHFFFAOYSA-N
XLogP2.33
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-dimethylphenyl)triazol-4-yl]propan-1-ol?
The IUPAC name of 1-[1-(2,6-dimethylphenyl)triazol-4-yl]propan-1-ol (CID 136572305) is 1-[1-(2,6-dimethylphenyl)triazol-4-yl]propan-1-ol.
What is the SMILES notation for 1-[1-(2,6-dimethylphenyl)triazol-4-yl]propan-1-ol?
The canonical SMILES for 1-[1-(2,6-dimethylphenyl)triazol-4-yl]propan-1-ol is CCC(O)c1cn(-c2c(C)cccc2C)nn1.
What is the InChIKey of 1-[1-(2,6-dimethylphenyl)triazol-4-yl]propan-1-ol?
The InChIKey is GWAHDVMRTYNQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-4-12(17)11-8-16(15-14-11)13-9(2)6-5-7-10(13)3/h5-8,12,17H,4H2,1-3H3.
What are the key properties of 1-[1-(2,6-dimethylphenyl)triazol-4-yl]propan-1-ol?
1-[1-(2,6-dimethylphenyl)triazol-4-yl]propan-1-ol has a molecular weight of 231.30 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-dimethylphenyl)triazol-4-yl]propan-1-ol is sourced from PubChem (CID 136572305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).