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

C12H15N3O3S — CID 115396644

IUPAC[4-ethyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
SMILESCCn1c(CO)nnc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H15N3O3S/c1-3-15-11(8-16)13-14-12(15)9-4-6-10(7-5-9)19(2,17)18/h4-7,16H,3,8H2,1-2H3
InChIKeyRPOZSGRBTLBVRS-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.86
Rot. Bonds4

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

[4-ethyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115396644) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is [4-ethyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-ethyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115396644
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name[4-ethyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
SMILESCCn1c(CO)nnc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H15N3O3S/c1-3-15-11(8-16)13-14-12(15)9-4-6-10(7-5-9)19(2,17)18/h4-7,16H,3,8H2,1-2H3
InChIKeyRPOZSGRBTLBVRS-UHFFFAOYSA-N
XLogP0.86
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-ethyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396642
[4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115397153
[5-(4-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396895
3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole
CID 115398447
4-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile
CID 113301742
3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115398022
[4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396620
[4-(2-methylpropyl)-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115397117
3-(bromomethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115399465
[5-(5-chloro-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 82891450
[5-(2-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 115396730
[4-ethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 113301649

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-ethyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol (CID 115396644) is [4-ethyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-ethyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-ethyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol is CCn1c(CO)nnc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [4-ethyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is RPOZSGRBTLBVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-3-15-11(8-16)13-14-12(15)9-4-6-10(7-5-9)19(2,17)18/h4-7,16H,3,8H2,1-2H3.
What are the key properties of [4-ethyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol?
[4-ethyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 281.34 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).