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

C22H21N3OS — CID 40585550

IUPAC2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
SMILESO=C(CSc1nnc(C2CC2)n1-c1ccccc1)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H21N3OS/c26-20(18-12-9-15-5-4-6-17(15)13-18)14-27-22-24-23-21(16-10-11-16)25(22)19-7-2-1-3-8-19/h1-3,7-9,12-13,16H,4-6,10-11,14H2
InChIKeyOPXVUPCMSCAVEN-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.61
Rot. Bonds6

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

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone (PubChem CID 40585550) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
PubChem CID40585550
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
SMILESO=C(CSc1nnc(C2CC2)n1-c1ccccc1)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H21N3OS/c26-20(18-12-9-15-5-4-6-17(15)13-18)14-27-22-24-23-21(16-10-11-16)25(22)19-7-2-1-3-8-19/h1-3,7-9,12-13,16H,4-6,10-11,14H2
InChIKeyOPXVUPCMSCAVEN-UHFFFAOYSA-N
XLogP4.61
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone with MolForge

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Related Compounds

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone
CID 2084300
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CID 115391713
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 16502674
1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2637094
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7895401
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 27208163
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46608924
dimethyl 5-[3-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 2508873
N-(cyclopropylmethyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31167035
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2086175
2-phenylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82050707

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone?
The IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone (CID 40585550) is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone.
What is the SMILES notation for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone?
The canonical SMILES for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone is O=C(CSc1nnc(C2CC2)n1-c1ccccc1)c1ccc2c(c1)CCC2.
What is the InChIKey of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone?
The InChIKey is OPXVUPCMSCAVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c26-20(18-12-9-15-5-4-6-17(15)13-18)14-27-22-24-23-21(16-10-11-16)25(22)19-7-2-1-3-8-19/h1-3,7-9,12-13,16H,4-6,10-11,14H2.
What are the key properties of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone?
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone has a molecular weight of 375.50 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone is sourced from PubChem (CID 40585550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).