1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C17H16ClN3O2S — CID 656336

IUPAC1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccoc1C
InChIInChI=1S/C17H16ClN3O2S/c1-3-21-16(14-8-9-23-11(14)2)19-20-17(21)24-10-15(22)12-4-6-13(18)7-5-12/h4-9H,3,10H2,1-2H3
InChIKeyKNNMQRKLCDJAEQ-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.49
Rot. Bonds6

About 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 656336) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID656336
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccoc1C
InChIInChI=1S/C17H16ClN3O2S/c1-3-21-16(14-8-9-23-11(14)2)19-20-17(21)24-10-15(22)12-4-6-13(18)7-5-12/h4-9H,3,10H2,1-2H3
InChIKeyKNNMQRKLCDJAEQ-UHFFFAOYSA-N
XLogP4.49
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

CID 644930
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CID 645647
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CID 645727
CID 645727
CID 648073
CID 648073
CID 649271
CID 649271
CID 650245
CID 650245
CID 650983
CID 650983
CID 652188
CID 652188
CID 652656
CID 652656
CID 2109033
CID 2109033
CID 2145570
CID 2145570

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 656336) is 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccoc1C.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is KNNMQRKLCDJAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-3-21-16(14-8-9-23-11(14)2)19-20-17(21)24-10-15(22)12-4-6-13(18)7-5-12/h4-9H,3,10H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 361.85 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 656336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).