3-methyl-1-(2-phenyltriazol-4-yl)butan-1-ol

C13H17N3O — CID 105076260

IUPAC3-methyl-1-(2-phenyltriazol-4-yl)butan-1-ol
SMILESCC(C)CC(O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H17N3O/c1-10(2)8-13(17)12-9-14-16(15-12)11-6-4-3-5-7-11/h3-7,9-10,13,17H,8H2,1-2H3
InChIKeyALWFKSLQKZBOHV-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.35
Rot. Bonds4

About 3-methyl-1-(2-phenyltriazol-4-yl)butan-1-ol

3-methyl-1-(2-phenyltriazol-4-yl)butan-1-ol (PubChem CID 105076260) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-methyl-1-(2-phenyltriazol-4-yl)butan-1-ol.

Molecular Properties

Compound Name3-methyl-1-(2-phenyltriazol-4-yl)butan-1-ol
PubChem CID105076260
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-methyl-1-(2-phenyltriazol-4-yl)butan-1-ol
SMILESCC(C)CC(O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H17N3O/c1-10(2)8-13(17)12-9-14-16(15-12)11-6-4-3-5-7-11/h3-7,9-10,13,17H,8H2,1-2H3
InChIKeyALWFKSLQKZBOHV-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-phenyltriazol-4-yl)butan-1-ol?
The IUPAC name of 3-methyl-1-(2-phenyltriazol-4-yl)butan-1-ol (CID 105076260) is 3-methyl-1-(2-phenyltriazol-4-yl)butan-1-ol.
What is the SMILES notation for 3-methyl-1-(2-phenyltriazol-4-yl)butan-1-ol?
The canonical SMILES for 3-methyl-1-(2-phenyltriazol-4-yl)butan-1-ol is CC(C)CC(O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of 3-methyl-1-(2-phenyltriazol-4-yl)butan-1-ol?
The InChIKey is ALWFKSLQKZBOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10(2)8-13(17)12-9-14-16(15-12)11-6-4-3-5-7-11/h3-7,9-10,13,17H,8H2,1-2H3.
What are the key properties of 3-methyl-1-(2-phenyltriazol-4-yl)butan-1-ol?
3-methyl-1-(2-phenyltriazol-4-yl)butan-1-ol has a molecular weight of 231.30 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-phenyltriazol-4-yl)butan-1-ol is sourced from PubChem (CID 105076260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).