[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methanol

C13H17N3O — CID 44517292

IUPAC[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methanol
SMILESCC(C)(C)c1ccc(-c2n[nH]c(CO)n2)cc1
InChIInChI=1S/C13H17N3O/c1-13(2,3)10-6-4-9(5-7-10)12-14-11(8-17)15-16-12/h4-7,17H,8H2,1-3H3,(H,14,15,16)
InChIKeyCESGARWFGVJUKS-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.26
Rot. Bonds2

About [3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methanol

[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methanol (PubChem CID 44517292) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methanol.

Molecular Properties

Compound Name[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methanol
PubChem CID44517292
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methanol
SMILESCC(C)(C)c1ccc(-c2n[nH]c(CO)n2)cc1
InChIInChI=1S/C13H17N3O/c1-13(2,3)10-6-4-9(5-7-10)12-14-11(8-17)15-16-12/h4-7,17H,8H2,1-3H3,(H,14,15,16)
InChIKeyCESGARWFGVJUKS-UHFFFAOYSA-N
XLogP2.26
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methanol?
The IUPAC name of [3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methanol (CID 44517292) is [3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methanol.
What is the SMILES notation for [3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methanol?
The canonical SMILES for [3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methanol is CC(C)(C)c1ccc(-c2n[nH]c(CO)n2)cc1.
What is the InChIKey of [3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methanol?
The InChIKey is CESGARWFGVJUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-13(2,3)10-6-4-9(5-7-10)12-14-11(8-17)15-16-12/h4-7,17H,8H2,1-3H3,(H,14,15,16).
What are the key properties of [3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methanol?
[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methanol has a molecular weight of 231.30 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methanol is sourced from PubChem (CID 44517292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).