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

C25H20N4O2S — CID 5197176

IUPAC1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
SMILESCOc1ccccc1-n1cnnc1SC(C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C25H20N4O2S/c1-31-22-14-8-7-13-21(22)29-16-27-28-25(29)32-24(17-9-3-2-4-10-17)23(30)19-15-26-20-12-6-5-11-18(19)20/h2-16,24,26H,1H3
InChIKeyMHXUDAZADYJOJP-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.47
Rot. Bonds7

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

1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone (PubChem CID 5197176) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
PubChem CID5197176
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
SMILESCOc1ccccc1-n1cnnc1SC(C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C25H20N4O2S/c1-31-22-14-8-7-13-21(22)29-16-27-28-25(29)32-24(17-9-3-2-4-10-17)23(30)19-15-26-20-12-6-5-11-18(19)20/h2-16,24,26H,1H3
InChIKeyMHXUDAZADYJOJP-UHFFFAOYSA-N
XLogP5.47
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone with MolForge

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Related Compounds

1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
CID 3988594
(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 40646917
(2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone
CID 2454662
(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 40646916
(2R)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 40585837
1-(1H-indol-3-yl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 3571139
1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone
CID 15945263
(2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone
CID 40847092
1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4006173
(2R)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 40972497
(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
2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-propylquinazolin-4-one
CID 3443150

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone (CID 5197176) is 1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone is COc1ccccc1-n1cnnc1SC(C(=O)c1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone?
The InChIKey is MHXUDAZADYJOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-31-22-14-8-7-13-21(22)29-16-27-28-25(29)32-24(17-9-3-2-4-10-17)23(30)19-15-26-20-12-6-5-11-18(19)20/h2-16,24,26H,1H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone?
1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone has a molecular weight of 440.53 g/mol, XLogP of 5.47, 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-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone is sourced from PubChem (CID 5197176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).