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

C21H16ClN3O3S — CID 2045332

IUPAC1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccco2)cc1
InChIInChI=1S/C21H16ClN3O3S/c1-27-17-10-8-16(9-11-17)25-20(19-3-2-12-28-19)23-24-21(25)29-13-18(26)14-4-6-15(22)7-5-14/h2-12H,13H2,1H3
InChIKeyRXYZZNWNBLLCJP-UHFFFAOYSA-N
MW425.90 g/mol
LogP5.16
Rot. Bonds7

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

1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2045332) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2045332
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC Name1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccco2)cc1
InChIInChI=1S/C21H16ClN3O3S/c1-27-17-10-8-16(9-11-17)25-20(19-3-2-12-28-19)23-24-21(25)29-13-18(26)14-4-6-15(22)7-5-14/h2-12H,13H2,1H3
InChIKeyRXYZZNWNBLLCJP-UHFFFAOYSA-N
XLogP5.16
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.90
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512
1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2047966
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39600510
2-[[4-(4-bromophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 4296264
4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 24718358
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 5004801
2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 23887366
1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 45267545
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2047207
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2039776
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16513651

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2045332) is 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccco2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is RXYZZNWNBLLCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c1-27-17-10-8-16(9-11-17)25-20(19-3-2-12-28-19)23-24-21(25)29-13-18(26)14-4-6-15(22)7-5-14/h2-12H,13H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 425.90 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2045332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).