(2S)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone

C24H21N3O2S — CID 51967982

IUPAC(2S)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone
SMILESCOc1ccccc1-n1c(C)nnc1S[C@H](C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N3O2S/c1-17-25-26-24(27(17)20-15-9-10-16-21(20)29-2)30-23(19-13-7-4-8-14-19)22(28)18-11-5-3-6-12-18/h3-16,23H,1-2H3/t23-/m0/s1
InChIKeyPZQCGMRDKIRWLL-QHCPKHFHSA-N
MW415.52 g/mol
LogP5.30
Rot. Bonds7

About (2S)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone

(2S)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone (PubChem CID 51967982) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is (2S)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone.

Molecular Properties

Compound Name(2S)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone
PubChem CID51967982
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name(2S)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone
SMILESCOc1ccccc1-n1c(C)nnc1S[C@H](C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N3O2S/c1-17-25-26-24(27(17)20-15-9-10-16-21(20)29-2)30-23(19-13-7-4-8-14-19)22(28)18-11-5-3-6-12-18/h3-16,23H,1-2H3/t23-/m0/s1
InChIKeyPZQCGMRDKIRWLL-QHCPKHFHSA-N
XLogP5.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone with MolForge

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Related Compounds

(2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2406345
2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 21156785
(2R)-N-cyclopropyl-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 41156106
4-amino-6-methyl-3-(2-oxo-1,2-diphenylethyl)sulfanyl-1,2,4-triazin-5-one
CID 4240896
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 112782350
2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43329091
(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 40646917
N-(3-chloro-4-methylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1157473
N-cyclopropyl-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 17433230
2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 16577322
N-(5-chloro-2-methylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3170107
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)-2-phenylacetamide
CID 16535961

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone?
The IUPAC name of (2S)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone (CID 51967982) is (2S)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone.
What is the SMILES notation for (2S)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone?
The canonical SMILES for (2S)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone is COc1ccccc1-n1c(C)nnc1S[C@H](C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone?
The InChIKey is PZQCGMRDKIRWLL-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-17-25-26-24(27(17)20-15-9-10-16-21(20)29-2)30-23(19-13-7-4-8-14-19)22(28)18-11-5-3-6-12-18/h3-16,23H,1-2H3/t23-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone?
(2S)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone has a molecular weight of 415.52 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone is sourced from PubChem (CID 51967982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).