[1-benzyl-5-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]-phenylmethanol

C19H21N3O3S — CID 72893932

IUPAC[1-benzyl-5-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]-phenylmethanol
SMILESCS(=O)(=O)CCc1nc(C(O)c2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C19H21N3O3S/c1-26(24,25)13-12-17-20-19(18(23)16-10-6-3-7-11-16)21-22(17)14-15-8-4-2-5-9-15/h2-11,18,23H,12-14H2,1H3
InChIKeyDKYRDQODEZZSCD-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.00
Rot. Bonds7

About [1-benzyl-5-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]-phenylmethanol

[1-benzyl-5-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]-phenylmethanol (PubChem CID 72893932) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is [1-benzyl-5-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]-phenylmethanol.

Molecular Properties

Compound Name[1-benzyl-5-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]-phenylmethanol
PubChem CID72893932
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name[1-benzyl-5-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]-phenylmethanol
SMILESCS(=O)(=O)CCc1nc(C(O)c2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C19H21N3O3S/c1-26(24,25)13-12-17-20-19(18(23)16-10-6-3-7-11-16)21-22(17)14-15-8-4-2-5-9-15/h2-11,18,23H,12-14H2,1H3
InChIKeyDKYRDQODEZZSCD-UHFFFAOYSA-N
XLogP2.00
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-benzyl-5-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]-phenylmethanol?
The IUPAC name of [1-benzyl-5-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]-phenylmethanol (CID 72893932) is [1-benzyl-5-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]-phenylmethanol.
What is the SMILES notation for [1-benzyl-5-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]-phenylmethanol?
The canonical SMILES for [1-benzyl-5-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]-phenylmethanol is CS(=O)(=O)CCc1nc(C(O)c2ccccc2)nn1Cc1ccccc1.
What is the InChIKey of [1-benzyl-5-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]-phenylmethanol?
The InChIKey is DKYRDQODEZZSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-26(24,25)13-12-17-20-19(18(23)16-10-6-3-7-11-16)21-22(17)14-15-8-4-2-5-9-15/h2-11,18,23H,12-14H2,1H3.
What are the key properties of [1-benzyl-5-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]-phenylmethanol?
[1-benzyl-5-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]-phenylmethanol has a molecular weight of 371.46 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-5-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]-phenylmethanol is sourced from PubChem (CID 72893932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).