2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone

C20H15N3OS2 — CID 573971

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1cccs1
InChIInChI=1S/C20H15N3OS2/c24-17(18-12-7-13-25-18)14-26-20-22-21-19(15-8-3-1-4-9-15)23(20)16-10-5-2-6-11-16/h1-13H,14H2
InChIKeyCWJBIHJQGQSJGO-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.97
Rot. Bonds6

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 573971) has the molecular formula C20H15N3OS2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
PubChem CID573971
Molecular FormulaC20H15N3OS2
Molecular Weight377.49 g/mol
Exact Mass377.07
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1cccs1
InChIInChI=1S/C20H15N3OS2/c24-17(18-12-7-13-25-18)14-26-20-22-21-19(15-8-3-1-4-9-15)23(20)16-10-5-2-6-11-16/h1-13H,14H2
InChIKeyCWJBIHJQGQSJGO-UHFFFAOYSA-N
XLogP4.97
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-Phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 1292696
2-{[5-(4-fluorophenyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 1515869
3-[[[4-(Phenylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]methyl]-1,2,3-benzotriazin-4-one
CID 2125695
2-{[4-(3-methylphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2198225
3-Phenyl-5-(thiophen-2-yl)-4-(p-tolyl)-4H-1,2,4-triazole
CID 829417
2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
CID 15991528
3-Phenyl-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 1007747
3-Phenyl-5-[[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-1,2,4-oxadiazole
CID 1290684
4-[[2-[(4-Methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 1990074
2-[(4-Benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2081723
2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 2138929
2-[(5-{[(4-Methylphenyl)sulfanyl]methyl}-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]-1-phenylethanone
CID 5240167

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone (CID 573971) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1cccs1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The InChIKey is CWJBIHJQGQSJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3OS2/c24-17(18-12-7-13-25-18)14-26-20-22-21-19(15-8-3-1-4-9-15)23(20)16-10-5-2-6-11-16/h1-13H,14H2.
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 377.49 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 573971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).