1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H19N5OS — CID 16536255

IUPAC1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccccc1-n1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccncc1
InChIInChI=1S/C24H19N5OS/c1-16-6-2-5-9-21(16)29-23(17-10-12-25-13-11-17)27-28-24(29)31-15-22(30)19-14-26-20-8-4-3-7-18(19)20/h2-14,26H,15H2,1H3
InChIKeyLSJYMOBDOCHLAW-UHFFFAOYSA-N
MW425.52 g/mol
LogP5.09
Rot. Bonds6

About 1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16536255) has the molecular formula C24H19N5OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID16536255
Molecular FormulaC24H19N5OS
Molecular Weight425.52 g/mol
Exact Mass425.13
IUPAC Name1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccccc1-n1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccncc1
InChIInChI=1S/C24H19N5OS/c1-16-6-2-5-9-21(16)29-23(17-10-12-25-13-11-17)27-28-24(29)31-15-22(30)19-14-26-20-8-4-3-7-18(19)20/h2-14,26H,15H2,1H3
InChIKeyLSJYMOBDOCHLAW-UHFFFAOYSA-N
XLogP5.09
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31118659
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 4529500
ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 14066141
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2696238
N-carbamoyl-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2691093
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 17393627
(2R)-1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 29461590
N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35639355
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30474514
1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897461
3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 137258762
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2129124

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16536255) is 1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccccc1-n1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccncc1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is LSJYMOBDOCHLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS/c1-16-6-2-5-9-21(16)29-23(17-10-12-25-13-11-17)27-28-24(29)31-15-22(30)19-14-26-20-8-4-3-7-18(19)20/h2-14,26H,15H2,1H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 425.52 g/mol, XLogP of 5.09, 6 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-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16536255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).