2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylfuran-2-yl)ethanone

C21H17N3O2S — CID 1267747

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylfuran-2-yl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)o1
InChIInChI=1S/C21H17N3O2S/c1-15-12-13-19(26-15)18(25)14-27-21-23-22-20(16-8-4-2-5-9-16)24(21)17-10-6-3-7-11-17/h2-13H,14H2,1H3
InChIKeyADKNRDUGVFOVHV-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.81
Rot. Bonds6

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

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylfuran-2-yl)ethanone (PubChem CID 1267747) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylfuran-2-yl)ethanone.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylfuran-2-yl)ethanone
PubChem CID1267747
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylfuran-2-yl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)o1
InChIInChI=1S/C21H17N3O2S/c1-15-12-13-19(26-15)18(25)14-27-21-23-22-20(16-8-4-2-5-9-16)24(21)17-10-6-3-7-11-17/h2-13H,14H2,1H3
InChIKeyADKNRDUGVFOVHV-UHFFFAOYSA-N
XLogP4.81
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylfuran-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 659591
Cambridge id 6959903
CID 1277248
2-(5-Phenoxymethyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-5-p-tolyl-[1,3,4]oxadiazole
CID 655991
2-({5-[(4-methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone
CID 990645
(4-chlorophenyl)(5-{[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-2-furyl)methanone
CID 1267712
1-(4-methoxyphenyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 1336425
2-[[5-(4-Ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 2114311
2-{[4-(4-methoxyphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2198602
1-(4-methoxy-3-{[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}phenyl)ethanone
CID 2528634
Methyl 5-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 2617922
Ethanone, 1-(benzofuran-2-yl)-2-(4-methyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-
CID 713184
methyl 3-({[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}methyl)benzoate
CID 993869

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylfuran-2-yl)ethanone?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylfuran-2-yl)ethanone (CID 1267747) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylfuran-2-yl)ethanone.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylfuran-2-yl)ethanone?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylfuran-2-yl)ethanone is Cc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)o1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylfuran-2-yl)ethanone?
The InChIKey is ADKNRDUGVFOVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-15-12-13-19(26-15)18(25)14-27-21-23-22-20(16-8-4-2-5-9-16)24(21)17-10-6-3-7-11-17/h2-13H,14H2,1H3.
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylfuran-2-yl)ethanone?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylfuran-2-yl)ethanone has a molecular weight of 375.45 g/mol, XLogP of 4.81, 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-(5-methylfuran-2-yl)ethanone is sourced from PubChem (CID 1267747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).