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

C14H14N4OS — CID 17393627

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESCc1nnc(SCC(=O)c2c[nH]c3ccccc23)n1C
InChIInChI=1S/C14H14N4OS/c1-9-16-17-14(18(9)2)20-8-13(19)11-7-15-12-6-4-3-5-10(11)12/h3-7,15H,8H2,1-2H3
InChIKeyWJGPRKGEOGFTQX-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.58
Rot. Bonds4

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone (PubChem CID 17393627) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
PubChem CID17393627
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESCc1nnc(SCC(=O)c2c[nH]c3ccccc23)n1C
InChIInChI=1S/C14H14N4OS/c1-9-16-17-14(18(9)2)20-8-13(19)11-7-15-12-6-4-3-5-10(11)12/h3-7,15H,8H2,1-2H3
InChIKeyWJGPRKGEOGFTQX-UHFFFAOYSA-N
XLogP2.58
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897461
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 30309363
1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2547336
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-indol-3-yl)ethanone
CID 7661487
1-(1H-indol-3-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2078186
1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16536255
1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 17454441
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 9403479
3-[3-(furan-2-yl)-5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 33223523
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 4619999
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 4529500
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 3967516

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone (CID 17393627) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone is Cc1nnc(SCC(=O)c2c[nH]c3ccccc23)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is WJGPRKGEOGFTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-9-16-17-14(18(9)2)20-8-13(19)11-7-15-12-6-4-3-5-10(11)12/h3-7,15H,8H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 286.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 17393627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).