1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C20H19N3OS — CID 7895401

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc3c(c2)CCC3)nnc1-c1ccccc1
InChIInChI=1S/C20H19N3OS/c1-23-19(15-6-3-2-4-7-15)21-22-20(23)25-13-18(24)17-11-10-14-8-5-9-16(14)12-17/h2-4,6-7,10-12H,5,8-9,13H2,1H3
InChIKeyRPNDPOQIJXIHLL-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.95
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 7895401) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID7895401
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc3c(c2)CCC3)nnc1-c1ccccc1
InChIInChI=1S/C20H19N3OS/c1-23-19(15-6-3-2-4-7-15)21-22-20(23)25-13-18(24)17-11-10-14-8-5-9-16(14)12-17/h2-4,6-7,10-12H,5,8-9,13H2,1H3
InChIKeyRPNDPOQIJXIHLL-UHFFFAOYSA-N
XLogP3.95
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764653
1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 27249265
1-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2623192
1-(4-methoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 865593
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 5113267
N-[4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 7895458
1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
CID 111536909
2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 865794
3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 60645545
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 40585550
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112784432
2-phenylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82050707

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 7895401) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1c(SCC(=O)c2ccc3c(c2)CCC3)nnc1-c1ccccc1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is RPNDPOQIJXIHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-23-19(15-6-3-2-4-7-15)21-22-20(23)25-13-18(24)17-11-10-14-8-5-9-16(14)12-17/h2-4,6-7,10-12H,5,8-9,13H2,1H3.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 349.46 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7895401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).