3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylsulfanylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole

C20H14Cl2FN3S2 — CID 22065105

IUPAC3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylsulfanylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole
SMILESCSc1ccc(-c2cc(Cl)c(-c3nc(-c4c(F)cccc4Cl)nn3C)s2)cc1
InChIInChI=1S/C20H14Cl2FN3S2/c1-26-20(24-19(25-26)17-13(21)4-3-5-15(17)23)18-14(22)10-16(28-18)11-6-8-12(27-2)9-7-11/h3-10H,1-2H3
InChIKeyYNCKJCUNNNENKW-UHFFFAOYSA-N
MW450.39 g/mol
LogP7.05
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylsulfanylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole

3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylsulfanylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole (PubChem CID 22065105) has the molecular formula C20H14Cl2FN3S2 and a molecular weight of 450.39 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylsulfanylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylsulfanylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole
PubChem CID22065105
Molecular FormulaC20H14Cl2FN3S2
Molecular Weight450.39 g/mol
Exact Mass449.00
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylsulfanylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole
SMILESCSc1ccc(-c2cc(Cl)c(-c3nc(-c4c(F)cccc4Cl)nn3C)s2)cc1
InChIInChI=1S/C20H14Cl2FN3S2/c1-26-20(24-19(25-26)17-13(21)4-3-5-15(17)23)18-14(22)10-16(28-18)11-6-8-12(27-2)9-7-11/h3-10H,1-2H3
InChIKeyYNCKJCUNNNENKW-UHFFFAOYSA-N
XLogP7.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylsulfanylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylsulfanylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole (CID 22065105) is 3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylsulfanylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylsulfanylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylsulfanylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole is CSc1ccc(-c2cc(Cl)c(-c3nc(-c4c(F)cccc4Cl)nn3C)s2)cc1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylsulfanylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole?
The InChIKey is YNCKJCUNNNENKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN3S2/c1-26-20(24-19(25-26)17-13(21)4-3-5-15(17)23)18-14(22)10-16(28-18)11-6-8-12(27-2)9-7-11/h3-10H,1-2H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylsulfanylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole?
3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylsulfanylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole has a molecular weight of 450.39 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylsulfanylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22065105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).