4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole

C20H16ClN3OS2 — CID 2039727

IUPAC4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1cccc(CSc2nnc(-c3cccs3)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H16ClN3OS2/c1-25-17-5-2-4-14(12-17)13-27-20-23-22-19(18-6-3-11-26-18)24(20)16-9-7-15(21)8-10-16/h2-12H,13H2,1H3
InChIKeyWQFYZSDJHXFGCU-UHFFFAOYSA-N
MW413.96 g/mol
LogP5.95
Rot. Bonds6

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

4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 2039727) has the molecular formula C20H16ClN3OS2 and a molecular weight of 413.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
PubChem CID2039727
Molecular FormulaC20H16ClN3OS2
Molecular Weight413.96 g/mol
Exact Mass413.04
IUPAC Name4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1cccc(CSc2nnc(-c3cccs3)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H16ClN3OS2/c1-25-17-5-2-4-14(12-17)13-27-20-23-22-19(18-6-3-11-26-18)24(20)16-9-7-15(21)8-10-16/h2-12H,13H2,1H3
InChIKeyWQFYZSDJHXFGCU-UHFFFAOYSA-N
XLogP5.95
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.96
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 3935725
4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3435788
4-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
CID 18708862
3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7207023
2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2107095
3-[4-(4-bromophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1419507
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 34652272
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2613430
3-[(4-chlorophenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2509793
3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 2400065
2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 2042680
4-(4-ethoxyphenyl)-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 2046039

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (CID 2039727) is 4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is COc1cccc(CSc2nnc(-c3cccs3)n2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is WQFYZSDJHXFGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS2/c1-25-17-5-2-4-14(12-17)13-27-20-23-22-19(18-6-3-11-26-18)24(20)16-9-7-15(21)8-10-16/h2-12H,13H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 413.96 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 2039727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).