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

C20H18N4OS — CID 7257630

IUPAC1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccccc1-n1cnnc1SCC(=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C20H18N4OS/c1-13-7-3-6-10-17(13)24-12-21-23-20(24)26-11-18(25)19-14(2)22-16-9-5-4-8-15(16)19/h3-10,12,22H,11H2,1-2H3
InChIKeyMDJQVBBLVDBYAH-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.34
Rot. Bonds5

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

1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 7257630) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID7257630
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccccc1-n1cnnc1SCC(=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C20H18N4OS/c1-13-7-3-6-10-17(13)24-12-21-23-20(24)26-11-18(25)19-14(2)22-16-9-5-4-8-15(16)19/h3-10,12,22H,11H2,1-2H3
InChIKeyMDJQVBBLVDBYAH-UHFFFAOYSA-N
XLogP4.34
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7263044
1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7262982
1-(3,4-dimethylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 27270285
1-(2-methyl-1H-indol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 722189
1-(2-methyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17416892
tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 84603812
1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41424645
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 4780762
N-methyl-N-[4-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide
CID 7494289
3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55311984
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 84603821
N-[(2S)-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257622

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 7257630) is 1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccccc1-n1cnnc1SCC(=O)c1c(C)[nH]c2ccccc12.
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is MDJQVBBLVDBYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-13-7-3-6-10-17(13)24-12-21-23-20(24)26-11-18(25)19-14(2)22-16-9-5-4-8-15(16)19/h3-10,12,22H,11H2,1-2H3.
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 362.46 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 7257630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).