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

C20H19N5OS — CID 2457886

IUPAC1-(1H-indol-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccncc1
InChIInChI=1S/C20H19N5OS/c1-2-11-25-19(14-7-9-21-10-8-14)23-24-20(25)27-13-18(26)16-12-22-17-6-4-3-5-15(16)17/h3-10,12,22H,2,11,13H2,1H3
InChIKeyMKGRDJPKHVCCPB-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.21
Rot. Bonds7

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

1-(1H-indol-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2457886) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2457886
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name1-(1H-indol-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccncc1
InChIInChI=1S/C20H19N5OS/c1-2-11-25-19(14-7-9-21-10-8-14)23-24-20(25)27-13-18(26)16-12-22-17-6-4-3-5-15(16)17/h3-10,12,22H,2,11,13H2,1H3
InChIKeyMKGRDJPKHVCCPB-UHFFFAOYSA-N
XLogP4.21
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1H-indol-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 693022
3-[4-(4-Amino-butyl)-5-quinolin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(7-methyl-1H-indol-3-yl)-propan-1-one
CID 11705763
1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2128395
2-(1H-benzimidazol-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone
CID 2368552
methyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 4061337
3-(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]thio}-4-ethyl-4H-1,2,4-triazol-3-yl)-1H-indole
CID 1254192
2-[[4-(2-Methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2084350
4-{3-[2-(7-Methyl-1H-indol-3-yl)-ethylsulfanyl]-5-quinolin-2-yl-[1,2,4]triazol-4-yl}-butylamine
CID 44397706
2-({[4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-4-quinazolinol
CID 135448817
Dendrodoine
CID 126514
1-[2,5-Dimethyl-1-(4-methylphenyl)-3-pyrrolyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)ethanone
CID 1183992
2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethanone
CID 1194328

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2457886) is 1-(1H-indol-3-yl)-2-[(4-propyl-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-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccncc1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is MKGRDJPKHVCCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-2-11-25-19(14-7-9-21-10-8-14)23-24-20(25)27-13-18(26)16-12-22-17-6-4-3-5-15(16)17/h3-10,12,22H,2,11,13H2,1H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(1H-indol-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 377.47 g/mol, XLogP of 4.21, 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-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2457886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).