(2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C25H23N3OS — CID 2406345

IUPAC(2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)[C@@H](Sc2nnc(C)n2-c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H23N3OS/c1-17-9-13-20(14-10-17)23(29)24(21-15-11-18(2)12-16-21)30-25-27-26-19(3)28(25)22-7-5-4-6-8-22/h4-16,24H,1-3H3/t24-/m0/s1
InChIKeyIZVBEOGJKPPDTP-DEOSSOPVSA-N
MW413.55 g/mol
LogP5.91
Rot. Bonds6

About (2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

(2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2406345) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is (2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name(2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2406345
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name(2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)[C@@H](Sc2nnc(C)n2-c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H23N3OS/c1-17-9-13-20(14-10-17)23(29)24(21-15-11-18(2)12-16-21)30-25-27-26-19(3)28(25)22-7-5-4-6-8-22/h4-16,24H,1-3H3/t24-/m0/s1
InChIKeyIZVBEOGJKPPDTP-DEOSSOPVSA-N
XLogP5.91
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

(2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7865405
(2R)-N-cyclopropyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 40657345
(2S)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone
CID 51967982
(2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 40657342
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 112782350
(2R)-1-(3,4-difluorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2466941
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 4875144
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone
CID 40529204
2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
CID 18286837
3,3-dimethyl-1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 134066046
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone
CID 7171382
1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4814043

Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of (2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2406345) is (2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for (2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for (2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1ccc(C(=O)[C@@H](Sc2nnc(C)n2-c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is IZVBEOGJKPPDTP-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-17-9-13-20(14-10-17)23(29)24(21-15-11-18(2)12-16-21)30-25-27-26-19(3)28(25)22-7-5-4-6-8-22/h4-16,24H,1-3H3/t24-/m0/s1.
What are the key properties of (2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
(2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 413.55 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2406345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).