1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-methyl-4-[(1R,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H25N3O2S — CID 99618192

IUPAC1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-methyl-4-[(1R,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2ccc3c(c2)CCO3)n1[C@@H]1CCC[C@H](C)C1
InChIInChI=1S/C20H25N3O2S/c1-13-4-3-5-17(10-13)23-14(2)21-22-20(23)26-12-18(24)15-6-7-19-16(11-15)8-9-25-19/h6-7,11,13,17H,3-5,8-10,12H2,1-2H3/t13-,17+/m0/s1
InChIKeyMCQJJIQEBPWOOM-SUMWQHHRSA-N
MW371.51 g/mol
LogP4.25
Rot. Bonds5

About 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-methyl-4-[(1R,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-methyl-4-[(1R,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 99618192) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-methyl-4-[(1R,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-methyl-4-[(1R,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID99618192
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-methyl-4-[(1R,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2ccc3c(c2)CCO3)n1[C@@H]1CCC[C@H](C)C1
InChIInChI=1S/C20H25N3O2S/c1-13-4-3-5-17(10-13)23-14(2)21-22-20(23)26-12-18(24)15-6-7-19-16(11-15)8-9-25-19/h6-7,11,13,17H,3-5,8-10,12H2,1-2H3/t13-,17+/m0/s1
InChIKeyMCQJJIQEBPWOOM-SUMWQHHRSA-N
XLogP4.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-methyl-4-[(1R,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 102560774
5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one
CID 97245537
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(9H-fluoren-3-yl)ethanone
CID 7416807
1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30835308
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 9378001
N,N-dimethyl-4-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 119039603
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 6952092
N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide
CID 7522900
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methoxyphenyl)sulfanylethanone
CID 60593538
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 8723065
1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyridin-2-ylsulfanylethanone
CID 71898130
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 33497453

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-methyl-4-[(1R,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-methyl-4-[(1R,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 99618192) is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-methyl-4-[(1R,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-methyl-4-[(1R,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-methyl-4-[(1R,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1nnc(SCC(=O)c2ccc3c(c2)CCO3)n1[C@@H]1CCC[C@H](C)C1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-methyl-4-[(1R,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is MCQJJIQEBPWOOM-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-13-4-3-5-17(10-13)23-14(2)21-22-20(23)26-12-18(24)15-6-7-19-16(11-15)8-9-25-19/h6-7,11,13,17H,3-5,8-10,12H2,1-2H3/t13-,17+/m0/s1.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-methyl-4-[(1R,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-methyl-4-[(1R,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 371.51 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-methyl-4-[(1R,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 99618192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).