3-benzylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

C19H15N3S2 — CID 1383683

IUPAC3-benzylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESc1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C19H15N3S2/c1-3-8-15(9-4-1)14-24-19-21-20-18(17-12-7-13-23-17)22(19)16-10-5-2-6-11-16/h1-13H,14H2
InChIKeySEYPPIDXAJKTCN-UHFFFAOYSA-N
MW349.48 g/mol
LogP5.29
Rot. Bonds5

About 3-benzylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

3-benzylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 1383683) has the molecular formula C19H15N3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID1383683
Molecular FormulaC19H15N3S2
Molecular Weight349.48 g/mol
Exact Mass349.07
IUPAC Name3-benzylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESc1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C19H15N3S2/c1-3-8-15(9-4-1)14-24-19-21-20-18(17-12-7-13-23-17)22(19)16-10-5-2-6-11-16/h1-13H,14H2
InChIKeySEYPPIDXAJKTCN-UHFFFAOYSA-N
XLogP5.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (CID 1383683) is 3-benzylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is c1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-benzylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is SEYPPIDXAJKTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3S2/c1-3-8-15(9-4-1)14-24-19-21-20-18(17-12-7-13-23-17)22(19)16-10-5-2-6-11-16/h1-13H,14H2.
What are the key properties of 3-benzylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
3-benzylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 349.48 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 1383683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).