2-[4-(4-methylsulfonylphenyl)sulfonylphenyl]-1-(1,2,4-triazol-4-yl)propan-2-ol

C18H19N3O5S2 — CID 57262376

IUPAC2-[4-(4-methylsulfonylphenyl)sulfonylphenyl]-1-(1,2,4-triazol-4-yl)propan-2-ol
SMILESCC(O)(Cn1cnnc1)c1ccc(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H19N3O5S2/c1-18(22,11-21-12-19-20-13-21)14-3-5-16(6-4-14)28(25,26)17-9-7-15(8-10-17)27(2,23)24/h3-10,12-13,22H,11H2,1-2H3
InChIKeyNXEOWAMZUSBLPA-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.42
Rot. Bonds6

About 2-[4-(4-methylsulfonylphenyl)sulfonylphenyl]-1-(1,2,4-triazol-4-yl)propan-2-ol

2-[4-(4-methylsulfonylphenyl)sulfonylphenyl]-1-(1,2,4-triazol-4-yl)propan-2-ol (PubChem CID 57262376) has the molecular formula C18H19N3O5S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[4-(4-methylsulfonylphenyl)sulfonylphenyl]-1-(1,2,4-triazol-4-yl)propan-2-ol.

Molecular Properties

Compound Name2-[4-(4-methylsulfonylphenyl)sulfonylphenyl]-1-(1,2,4-triazol-4-yl)propan-2-ol
PubChem CID57262376
Molecular FormulaC18H19N3O5S2
Molecular Weight421.50 g/mol
Exact Mass421.08
IUPAC Name2-[4-(4-methylsulfonylphenyl)sulfonylphenyl]-1-(1,2,4-triazol-4-yl)propan-2-ol
SMILESCC(O)(Cn1cnnc1)c1ccc(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H19N3O5S2/c1-18(22,11-21-12-19-20-13-21)14-3-5-16(6-4-14)28(25,26)17-9-7-15(8-10-17)27(2,23)24/h3-10,12-13,22H,11H2,1-2H3
InChIKeyNXEOWAMZUSBLPA-UHFFFAOYSA-N
XLogP1.42
TPSA119.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylsulfonylphenyl)sulfonylphenyl]-1-(1,2,4-triazol-4-yl)propan-2-ol?
The IUPAC name of 2-[4-(4-methylsulfonylphenyl)sulfonylphenyl]-1-(1,2,4-triazol-4-yl)propan-2-ol (CID 57262376) is 2-[4-(4-methylsulfonylphenyl)sulfonylphenyl]-1-(1,2,4-triazol-4-yl)propan-2-ol.
What is the SMILES notation for 2-[4-(4-methylsulfonylphenyl)sulfonylphenyl]-1-(1,2,4-triazol-4-yl)propan-2-ol?
The canonical SMILES for 2-[4-(4-methylsulfonylphenyl)sulfonylphenyl]-1-(1,2,4-triazol-4-yl)propan-2-ol is CC(O)(Cn1cnnc1)c1ccc(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 2-[4-(4-methylsulfonylphenyl)sulfonylphenyl]-1-(1,2,4-triazol-4-yl)propan-2-ol?
The InChIKey is NXEOWAMZUSBLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S2/c1-18(22,11-21-12-19-20-13-21)14-3-5-16(6-4-14)28(25,26)17-9-7-15(8-10-17)27(2,23)24/h3-10,12-13,22H,11H2,1-2H3.
What are the key properties of 2-[4-(4-methylsulfonylphenyl)sulfonylphenyl]-1-(1,2,4-triazol-4-yl)propan-2-ol?
2-[4-(4-methylsulfonylphenyl)sulfonylphenyl]-1-(1,2,4-triazol-4-yl)propan-2-ol has a molecular weight of 421.50 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylsulfonylphenyl)sulfonylphenyl]-1-(1,2,4-triazol-4-yl)propan-2-ol is sourced from PubChem (CID 57262376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).