4-phenyl-3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole

C22H21N3S2 — CID 7846593

IUPAC4-phenyl-3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCC(C)c1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H21N3S2/c1-16(2)18-12-10-17(11-13-18)15-27-22-24-23-21(20-9-6-14-26-20)25(22)19-7-4-3-5-8-19/h3-14,16H,15H2,1-2H3
InChIKeyNBVGLXPHJDOGJH-UHFFFAOYSA-N
MW391.57 g/mol
LogP6.41
Rot. Bonds6

About 4-phenyl-3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole

4-phenyl-3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 7846593) has the molecular formula C22H21N3S2 and a molecular weight of 391.57 g/mol. Its IUPAC name is 4-phenyl-3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-phenyl-3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
PubChem CID7846593
Molecular FormulaC22H21N3S2
Molecular Weight391.57 g/mol
Exact Mass391.12
IUPAC Name4-phenyl-3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCC(C)c1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H21N3S2/c1-16(2)18-12-10-17(11-13-18)15-27-22-24-23-21(20-9-6-14-26-20)25(22)19-7-4-3-5-8-19/h3-14,16H,15H2,1-2H3
InChIKeyNBVGLXPHJDOGJH-UHFFFAOYSA-N
XLogP6.41
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.57
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-phenyl-3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (CID 7846593) is 4-phenyl-3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-phenyl-3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-phenyl-3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is CC(C)c1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1.
What is the InChIKey of 4-phenyl-3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is NBVGLXPHJDOGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3S2/c1-16(2)18-12-10-17(11-13-18)15-27-22-24-23-21(20-9-6-14-26-20)25(22)19-7-4-3-5-8-19/h3-14,16H,15H2,1-2H3.
What are the key properties of 4-phenyl-3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
4-phenyl-3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 391.57 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 7846593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).