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

C17H17N3O3S — CID 110005770

IUPAC[4-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]phenyl]methanol
SMILESO=S(=O)(Cc1ccc(CO)cc1)Cc1ncn(-c2ccccc2)n1
InChIInChI=1S/C17H17N3O3S/c21-10-14-6-8-15(9-7-14)11-24(22,23)12-17-18-13-20(19-17)16-4-2-1-3-5-16/h1-9,13,21H,10-12H2
InChIKeyKMDPHDFEYOHQSC-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.87
Rot. Bonds6

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

[4-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]phenyl]methanol (PubChem CID 110005770) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is [4-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]phenyl]methanol
PubChem CID110005770
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name[4-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]phenyl]methanol
SMILESO=S(=O)(Cc1ccc(CO)cc1)Cc1ncn(-c2ccccc2)n1
InChIInChI=1S/C17H17N3O3S/c21-10-14-6-8-15(9-7-14)11-24(22,23)12-17-18-13-20(19-17)16-4-2-1-3-5-16/h1-9,13,21H,10-12H2
InChIKeyKMDPHDFEYOHQSC-UHFFFAOYSA-N
XLogP1.87
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]phenyl]methanol?
The IUPAC name of [4-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]phenyl]methanol (CID 110005770) is [4-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]phenyl]methanol.
What is the SMILES notation for [4-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]phenyl]methanol?
The canonical SMILES for [4-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]phenyl]methanol is O=S(=O)(Cc1ccc(CO)cc1)Cc1ncn(-c2ccccc2)n1.
What is the InChIKey of [4-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]phenyl]methanol?
The InChIKey is KMDPHDFEYOHQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-10-14-6-8-15(9-7-14)11-24(22,23)12-17-18-13-20(19-17)16-4-2-1-3-5-16/h1-9,13,21H,10-12H2.
What are the key properties of [4-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]phenyl]methanol?
[4-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]phenyl]methanol has a molecular weight of 343.41 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]phenyl]methanol is sourced from PubChem (CID 110005770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).