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

C20H11Cl2F4N3S — CID 22065129

IUPAC3-(2-chloro-6-fluorophenyl)-5-[2-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-methyl-1,2,4-triazole
SMILESCn1nc(-c2c(F)cccc2Cl)nc1-c1cc(-c2cccc(C(F)(F)F)c2)sc1Cl
InChIInChI=1S/C20H11Cl2F4N3S/c1-29-19(27-18(28-29)16-13(21)6-3-7-14(16)23)12-9-15(30-17(12)22)10-4-2-5-11(8-10)20(24,25)26/h2-9H,1H3
InChIKeyCKDRKWCGYTUPHG-UHFFFAOYSA-N
MW472.29 g/mol
LogP7.34
Rot. Bonds3

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

3-(2-chloro-6-fluorophenyl)-5-[2-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-methyl-1,2,4-triazole (PubChem CID 22065129) has the molecular formula C20H11Cl2F4N3S and a molecular weight of 472.29 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[2-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[2-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-methyl-1,2,4-triazole
PubChem CID22065129
Molecular FormulaC20H11Cl2F4N3S
Molecular Weight472.29 g/mol
Exact Mass471.00
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[2-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-methyl-1,2,4-triazole
SMILESCn1nc(-c2c(F)cccc2Cl)nc1-c1cc(-c2cccc(C(F)(F)F)c2)sc1Cl
InChIInChI=1S/C20H11Cl2F4N3S/c1-29-19(27-18(28-29)16-13(21)6-3-7-14(16)23)12-9-15(30-17(12)22)10-4-2-5-11(8-10)20(24,25)26/h2-9H,1H3
InChIKeyCKDRKWCGYTUPHG-UHFFFAOYSA-N
XLogP7.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.29
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[2-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[2-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-methyl-1,2,4-triazole (CID 22065129) is 3-(2-chloro-6-fluorophenyl)-5-[2-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-[2-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[2-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-methyl-1,2,4-triazole is Cn1nc(-c2c(F)cccc2Cl)nc1-c1cc(-c2cccc(C(F)(F)F)c2)sc1Cl.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[2-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-methyl-1,2,4-triazole?
The InChIKey is CKDRKWCGYTUPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2F4N3S/c1-29-19(27-18(28-29)16-13(21)6-3-7-14(16)23)12-9-15(30-17(12)22)10-4-2-5-11(8-10)20(24,25)26/h2-9H,1H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[2-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-methyl-1,2,4-triazole?
3-(2-chloro-6-fluorophenyl)-5-[2-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-methyl-1,2,4-triazole has a molecular weight of 472.29 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-[2-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22065129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).