3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide

C20H21N3O2S — CID 72868794

IUPAC3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(c2nc(-c3ccccc3)nn2Cc2ccccc2)C1
InChIInChI=1S/C20H21N3O2S/c24-26(25)13-7-12-18(15-26)20-21-19(17-10-5-2-6-11-17)22-23(20)14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2
InChIKeyFPKUXNDNKYPSMV-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.29
Rot. Bonds4

About 3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide

3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide (PubChem CID 72868794) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
PubChem CID72868794
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(c2nc(-c3ccccc3)nn2Cc2ccccc2)C1
InChIInChI=1S/C20H21N3O2S/c24-26(25)13-7-12-18(15-26)20-21-19(17-10-5-2-6-11-17)22-23(20)14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2
InChIKeyFPKUXNDNKYPSMV-UHFFFAOYSA-N
XLogP3.29
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide?
The IUPAC name of 3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide (CID 72868794) is 3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide.
What is the SMILES notation for 3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide?
The canonical SMILES for 3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide is O=S1(=O)CCCC(c2nc(-c3ccccc3)nn2Cc2ccccc2)C1.
What is the InChIKey of 3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide?
The InChIKey is FPKUXNDNKYPSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-26(25)13-7-12-18(15-26)20-21-19(17-10-5-2-6-11-17)22-23(20)14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2.
What are the key properties of 3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide?
3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide has a molecular weight of 367.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide is sourced from PubChem (CID 72868794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).