2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone

C23H21N3O2S — CID 78901124

IUPAC2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)CSc1nnc(-c2ccccc2C)n1Cc1ccco1
InChIInChI=1S/C23H21N3O2S/c1-16-8-3-5-11-19(16)21(27)15-29-23-25-24-22(20-12-6-4-9-17(20)2)26(23)14-18-10-7-13-28-18/h3-13H,14-15H2,1-2H3
InChIKeyLVRCOEFHABVWLU-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.18
Rot. Bonds7

About 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone

2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone (PubChem CID 78901124) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone
PubChem CID78901124
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)CSc1nnc(-c2ccccc2C)n1Cc1ccco1
InChIInChI=1S/C23H21N3O2S/c1-16-8-3-5-11-19(16)21(27)15-29-23-25-24-22(20-12-6-4-9-17(20)2)26(23)14-18-10-7-13-28-18/h3-13H,14-15H2,1-2H3
InChIKeyLVRCOEFHABVWLU-UHFFFAOYSA-N
XLogP5.18
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone with MolForge

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 78793177
1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78793199
1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7549292
1-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide
CID 78793905
2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 3965463
methyl 3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 78797562
5-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 78841605
3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole
CID 112771264
4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 78793305
2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 78797530
1-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one
CID 78883302
2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1150394

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone (CID 78901124) is 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone is Cc1ccccc1C(=O)CSc1nnc(-c2ccccc2C)n1Cc1ccco1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone?
The InChIKey is LVRCOEFHABVWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-16-8-3-5-11-19(16)21(27)15-29-23-25-24-22(20-12-6-4-9-17(20)2)26(23)14-18-10-7-13-28-18/h3-13H,14-15H2,1-2H3.
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone?
2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone has a molecular weight of 403.51 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone is sourced from PubChem (CID 78901124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).