2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone

C20H21N3O2S — CID 39028041

IUPAC2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1ccc(/C=C/c2nc(SCC(=O)c3cc(C)c(C)cc3C)n[nH]2)o1
InChIInChI=1S/C20H21N3O2S/c1-12-9-14(3)17(10-13(12)2)18(24)11-26-20-21-19(22-23-20)8-7-16-6-5-15(4)25-16/h5-10H,11H2,1-4H3,(H,21,22,23)/b8-7+
InChIKeyCQPRWBRLWSRQOR-BQYQJAHWSA-N
MW367.47 g/mol
LogP4.78
Rot. Bonds6

About 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone

2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone (PubChem CID 39028041) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
PubChem CID39028041
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1ccc(/C=C/c2nc(SCC(=O)c3cc(C)c(C)cc3C)n[nH]2)o1
InChIInChI=1S/C20H21N3O2S/c1-12-9-14(3)17(10-13(12)2)18(24)11-26-20-21-19(22-23-20)8-7-16-6-5-15(4)25-16/h5-10H,11H2,1-4H3,(H,21,22,23)/b8-7+
InChIKeyCQPRWBRLWSRQOR-BQYQJAHWSA-N
XLogP4.78
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 39028025
N-carbamoyl-3-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18269654
2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 24619367
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24619432
2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 18145518
6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine
CID 18275467
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55517683
N-(furan-2-ylmethyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18145488
2-[5-[2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol
CID 2953442
1-(2,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 735673
3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 18145498
3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole
CID 24619358

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone (CID 39028041) is 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone is Cc1ccc(/C=C/c2nc(SCC(=O)c3cc(C)c(C)cc3C)n[nH]2)o1.
What is the InChIKey of 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is CQPRWBRLWSRQOR-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-12-9-14(3)17(10-13(12)2)18(24)11-26-20-21-19(22-23-20)8-7-16-6-5-15(4)25-16/h5-10H,11H2,1-4H3,(H,21,22,23)/b8-7+.
What are the key properties of 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 367.47 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 39028041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).