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

C23H15ClF7N3OS — CID 22065108

IUPAC3-(2-chloro-6-fluorophenyl)-5-[5-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole
SMILESCc1cc(-c2ccc(OC(F)(F)C(F)C(F)(F)F)cc2)sc1-c1nc(-c2c(F)cccc2Cl)nn1C
InChIInChI=1S/C23H15ClF7N3OS/c1-11-10-16(12-6-8-13(9-7-12)35-23(30,31)21(26)22(27,28)29)36-18(11)20-32-19(33-34(20)2)17-14(24)4-3-5-15(17)25/h3-10,21H,1-2H3
InChIKeyILTLHGICZLYCDT-UHFFFAOYSA-N
MW549.90 g/mol
LogP7.85
Rot. Bonds6

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

3-(2-chloro-6-fluorophenyl)-5-[5-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole (PubChem CID 22065108) has the molecular formula C23H15ClF7N3OS and a molecular weight of 549.90 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[5-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole
PubChem CID22065108
Molecular FormulaC23H15ClF7N3OS
Molecular Weight549.90 g/mol
Exact Mass549.05
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[5-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole
SMILESCc1cc(-c2ccc(OC(F)(F)C(F)C(F)(F)F)cc2)sc1-c1nc(-c2c(F)cccc2Cl)nn1C
InChIInChI=1S/C23H15ClF7N3OS/c1-11-10-16(12-6-8-13(9-7-12)35-23(30,31)21(26)22(27,28)29)36-18(11)20-32-19(33-34(20)2)17-14(24)4-3-5-15(17)25/h3-10,21H,1-2H3
InChIKeyILTLHGICZLYCDT-UHFFFAOYSA-N
XLogP7.85
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.90
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole (CID 22065108) is 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole is Cc1cc(-c2ccc(OC(F)(F)C(F)C(F)(F)F)cc2)sc1-c1nc(-c2c(F)cccc2Cl)nn1C.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole?
The InChIKey is ILTLHGICZLYCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF7N3OS/c1-11-10-16(12-6-8-13(9-7-12)35-23(30,31)21(26)22(27,28)29)36-18(11)20-32-19(33-34(20)2)17-14(24)4-3-5-15(17)25/h3-10,21H,1-2H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole?
3-(2-chloro-6-fluorophenyl)-5-[5-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole has a molecular weight of 549.90 g/mol, XLogP of 7.85, 6 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-[5-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-methylthiophen-2-yl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22065108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).