[4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]phenyl]methanol

C17H17N3O3S — CID 110004795

IUPAC[4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]phenyl]methanol
SMILESCc1ccccc1-n1cnnc1S(=O)(=O)Cc1ccc(CO)cc1
InChIInChI=1S/C17H17N3O3S/c1-13-4-2-3-5-16(13)20-12-18-19-17(20)24(22,23)11-15-8-6-14(10-21)7-9-15/h2-9,12,21H,10-11H2,1H3
InChIKeyVADKLYCZSSGIFV-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.04
Rot. Bonds5

About [4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]phenyl]methanol

[4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]phenyl]methanol (PubChem CID 110004795) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is [4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]phenyl]methanol
PubChem CID110004795
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name[4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]phenyl]methanol
SMILESCc1ccccc1-n1cnnc1S(=O)(=O)Cc1ccc(CO)cc1
InChIInChI=1S/C17H17N3O3S/c1-13-4-2-3-5-16(13)20-12-18-19-17(20)24(22,23)11-15-8-6-14(10-21)7-9-15/h2-9,12,21H,10-11H2,1H3
InChIKeyVADKLYCZSSGIFV-UHFFFAOYSA-N
XLogP2.04
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]phenyl]methanol?
The IUPAC name of [4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]phenyl]methanol (CID 110004795) is [4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]phenyl]methanol.
What is the SMILES notation for [4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]phenyl]methanol?
The canonical SMILES for [4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]phenyl]methanol is Cc1ccccc1-n1cnnc1S(=O)(=O)Cc1ccc(CO)cc1.
What is the InChIKey of [4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]phenyl]methanol?
The InChIKey is VADKLYCZSSGIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-13-4-2-3-5-16(13)20-12-18-19-17(20)24(22,23)11-15-8-6-14(10-21)7-9-15/h2-9,12,21H,10-11H2,1H3.
What are the key properties of [4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]phenyl]methanol?
[4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]phenyl]methanol has a molecular weight of 343.41 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]phenyl]methanol is sourced from PubChem (CID 110004795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).