1-(5-chloro-2-methylindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C20H18ClN5OS — CID 90366832

IUPAC1-(5-chloro-2-methylindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)n2c(C)cc3cc(Cl)ccc32)nnc1-c1cccnc1
InChIInChI=1S/C20H18ClN5OS/c1-3-25-19(14-5-4-8-22-11-14)23-24-20(25)28-12-18(27)26-13(2)9-15-10-16(21)6-7-17(15)26/h4-11H,3,12H2,1-2H3
InChIKeyZBSDNBPVJGKXJC-UHFFFAOYSA-N
MW411.92 g/mol
LogP4.71
Rot. Bonds5

About 1-(5-chloro-2-methylindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(5-chloro-2-methylindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 90366832) has the molecular formula C20H18ClN5OS and a molecular weight of 411.92 g/mol. Its IUPAC name is 1-(5-chloro-2-methylindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-chloro-2-methylindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID90366832
Molecular FormulaC20H18ClN5OS
Molecular Weight411.92 g/mol
Exact Mass411.09
IUPAC Name1-(5-chloro-2-methylindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)n2c(C)cc3cc(Cl)ccc32)nnc1-c1cccnc1
InChIInChI=1S/C20H18ClN5OS/c1-3-25-19(14-5-4-8-22-11-14)23-24-20(25)28-12-18(27)26-13(2)9-15-10-16(21)6-7-17(15)26/h4-11H,3,12H2,1-2H3
InChIKeyZBSDNBPVJGKXJC-UHFFFAOYSA-N
XLogP4.71
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(5-chloro-2-methylindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17262883
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 78793344
1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one
CID 146945409
3-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 17269496
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide
CID 1419994
1-(5-tert-butyl-2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 90366837
3-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 2012503
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1071824
3-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 865578
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 83282745
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3181256
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 17303588

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(5-chloro-2-methylindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 90366832) is 1-(5-chloro-2-methylindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(5-chloro-2-methylindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(5-chloro-2-methylindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1c(SCC(=O)n2c(C)cc3cc(Cl)ccc32)nnc1-c1cccnc1.
What is the InChIKey of 1-(5-chloro-2-methylindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is ZBSDNBPVJGKXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5OS/c1-3-25-19(14-5-4-8-22-11-14)23-24-20(25)28-12-18(27)26-13(2)9-15-10-16(21)6-7-17(15)26/h4-11H,3,12H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methylindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(5-chloro-2-methylindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 411.92 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 90366832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).