[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol

C13H17N3O — CID 50984737

IUPAC[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol
SMILESCc1nc(CO)n(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C13H17N3O/c1-9(2)11-4-6-12(7-5-11)16-13(8-17)14-10(3)15-16/h4-7,9,17H,8H2,1-3H3
InChIKeyJHRGCWRZDURSML-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.19
Rot. Bonds3

About [5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol

[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 50984737) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is [5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol
PubChem CID50984737
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol
SMILESCc1nc(CO)n(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C13H17N3O/c1-9(2)11-4-6-12(7-5-11)16-13(8-17)14-10(3)15-16/h4-7,9,17H,8H2,1-3H3
InChIKeyJHRGCWRZDURSML-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 82469703
1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
CID 61348071
[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]methanol
CID 50974728
3,4,5-trimethyl-1-(4-propan-2-ylphenyl)pyrazole
CID 166116933
[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanamine
CID 82470262
[5-ethyl-1-(4-propan-2-ylphenyl)triazol-4-yl]methanol
CID 82197597
3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-amine
CID 39247651
N-[[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 84760417
[4-(2-methylpropyl)-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115397117
2-[2-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96667858
[2-methyl-1-(4-propan-2-ylphenyl)imidazol-4-yl]methanamine
CID 82288618
2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid
CID 82421430

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol (CID 50984737) is [5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol is Cc1nc(CO)n(-c2ccc(C(C)C)cc2)n1.
What is the InChIKey of [5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is JHRGCWRZDURSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9(2)11-4-6-12(7-5-11)16-13(8-17)14-10(3)15-16/h4-7,9,17H,8H2,1-3H3.
What are the key properties of [5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol?
[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 231.30 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 50984737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).