[4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol

C14H19N3O3S — CID 115397153

IUPAC[4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)Cn1c(CO)nnc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H19N3O3S/c1-10(2)8-17-13(9-18)15-16-14(17)11-4-6-12(7-5-11)21(3,19)20/h4-7,10,18H,8-9H2,1-3H3
InChIKeyQIEIHXNJNSKXGR-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.50
Rot. Bonds5

About [4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol

[4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115397153) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is [4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115397153
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name[4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)Cn1c(CO)nnc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H19N3O3S/c1-10(2)8-17-13(9-18)15-16-14(17)11-4-6-12(7-5-11)21(3,19)20/h4-7,10,18H,8-9H2,1-3H3
InChIKeyQIEIHXNJNSKXGR-UHFFFAOYSA-N
XLogP1.50
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-ethyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396644
3-(bromomethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole
CID 115400112
3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole
CID 115398659
4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole
CID 115395713
[4-ethyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396642
3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole
CID 115398447
[4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944255
3-(chloromethyl)-5-(4-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302170
[5-(5-chloro-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 82890463
[5-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397245
[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397101
[5-(4-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396895

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol (CID 115397153) is [4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol is CC(C)Cn1c(CO)nnc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is QIEIHXNJNSKXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-10(2)8-17-13(9-18)15-16-14(17)11-4-6-12(7-5-11)21(3,19)20/h4-7,10,18H,8-9H2,1-3H3.
What are the key properties of [4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol?
[4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 309.39 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115397153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).