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

C20H11ClF5N3S — CID 22065210

IUPAC5-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(-c2c(F)cccc2F)nc1-c1sc(-c2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C20H11ClF5N3S/c1-29-19(27-18(28-29)16-13(22)3-2-4-14(16)23)17-12(21)9-15(30-17)10-5-7-11(8-6-10)20(24,25)26/h2-9H,1H3
InChIKeyWRBJDFDAGQTVQP-UHFFFAOYSA-N
MW455.84 g/mol
LogP6.83
Rot. Bonds3

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

5-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole (PubChem CID 22065210) has the molecular formula C20H11ClF5N3S and a molecular weight of 455.84 g/mol. Its IUPAC name is 5-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole
PubChem CID22065210
Molecular FormulaC20H11ClF5N3S
Molecular Weight455.84 g/mol
Exact Mass455.03
IUPAC Name5-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(-c2c(F)cccc2F)nc1-c1sc(-c2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C20H11ClF5N3S/c1-29-19(27-18(28-29)16-13(22)3-2-4-14(16)23)17-12(21)9-15(30-17)10-5-7-11(8-6-10)20(24,25)26/h2-9H,1H3
InChIKeyWRBJDFDAGQTVQP-UHFFFAOYSA-N
XLogP6.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.84
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole (CID 22065210) is 5-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole is Cn1nc(-c2c(F)cccc2F)nc1-c1sc(-c2ccc(C(F)(F)F)cc2)cc1Cl.
What is the InChIKey of 5-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole?
The InChIKey is WRBJDFDAGQTVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF5N3S/c1-29-19(27-18(28-29)16-13(22)3-2-4-14(16)23)17-12(21)9-15(30-17)10-5-7-11(8-6-10)20(24,25)26/h2-9H,1H3.
What are the key properties of 5-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole?
5-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole has a molecular weight of 455.84 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22065210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).