3-(3-chlorophenyl)-4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole

C21H18ClN3O2S — CID 2039381

IUPAC3-(3-chlorophenyl)-4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)cc1
InChIInChI=1S/C21H18ClN3O2S/c1-26-18-9-7-15(8-10-18)14-28-21-24-23-20(16-4-2-5-17(22)12-16)25(21)13-19-6-3-11-27-19/h2-12H,13-14H2,1H3
InChIKeyMXLNWTSMCJYCFW-UHFFFAOYSA-N
MW411.91 g/mol
LogP5.54
Rot. Bonds7

About 3-(3-chlorophenyl)-4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole

3-(3-chlorophenyl)-4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 2039381) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID2039381
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name3-(3-chlorophenyl)-4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)cc1
InChIInChI=1S/C21H18ClN3O2S/c1-26-18-9-7-15(8-10-18)14-28-21-24-23-20(16-4-2-5-17(22)12-16)25(21)13-19-6-3-11-27-19/h2-12H,13-14H2,1H3
InChIKeyMXLNWTSMCJYCFW-UHFFFAOYSA-N
XLogP5.54
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(3-chlorophenyl)-4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (CID 2039381) is 3-(3-chlorophenyl)-4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(3-chlorophenyl)-4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(3-chlorophenyl)-4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is COc1ccc(CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is MXLNWTSMCJYCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-26-18-9-7-15(8-10-18)14-28-21-24-23-20(16-4-2-5-17(22)12-16)25(21)13-19-6-3-11-27-19/h2-12H,13-14H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
3-(3-chlorophenyl)-4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 411.91 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2039381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).