1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone

C26H22N4O2S — CID 3988594

IUPAC1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
SMILESCOc1ccccc1-c1nnc(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1C
InChIInChI=1S/C26H22N4O2S/c1-30-25(19-13-7-9-15-22(19)32-2)28-29-26(30)33-24(17-10-4-3-5-11-17)23(31)20-16-27-21-14-8-6-12-18(20)21/h3-16,24,27H,1-2H3
InChIKeyVKFMALOYCIXIFM-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.69
Rot. Bonds7

About 1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone

1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone (PubChem CID 3988594) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
PubChem CID3988594
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
SMILESCOc1ccccc1-c1nnc(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1C
InChIInChI=1S/C26H22N4O2S/c1-30-25(19-13-7-9-15-22(19)32-2)28-29-26(30)33-24(17-10-4-3-5-11-17)23(31)20-16-27-21-14-8-6-12-18(20)21/h3-16,24,27H,1-2H3
InChIKeyVKFMALOYCIXIFM-UHFFFAOYSA-N
XLogP5.69
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone
CID 2454662
1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
CID 5197176
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 112782350
(2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7814867
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 112782344
(2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7897395
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 25354706
1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone
CID 15945263
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 4988401
1-(1H-indol-3-yl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 3571139
N-(3-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 4675162
1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4817143

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone (CID 3988594) is 1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone is COc1ccccc1-c1nnc(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1C.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone?
The InChIKey is VKFMALOYCIXIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-30-25(19-13-7-9-15-22(19)32-2)28-29-26(30)33-24(17-10-4-3-5-11-17)23(31)20-16-27-21-14-8-6-12-18(20)21/h3-16,24,27H,1-2H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone?
1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone has a molecular weight of 454.56 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone is sourced from PubChem (CID 3988594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).