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

C20H12F5N3OS — CID 22065123

IUPAC3-(2,6-difluorophenyl)-1-methyl-5-[5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]-1,2,4-triazole
SMILESCn1nc(-c2c(F)cccc2F)nc1-c1csc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C20H12F5N3OS/c1-28-19(26-18(27-28)17-14(21)3-2-4-15(17)22)12-9-16(30-10-12)11-5-7-13(8-6-11)29-20(23,24)25/h2-10H,1H3
InChIKeyRFHXGDAKTXRIIC-UHFFFAOYSA-N
MW437.39 g/mol
LogP6.05
Rot. Bonds4

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

3-(2,6-difluorophenyl)-1-methyl-5-[5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]-1,2,4-triazole (PubChem CID 22065123) has the molecular formula C20H12F5N3OS and a molecular weight of 437.39 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-1-methyl-5-[5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-1-methyl-5-[5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]-1,2,4-triazole
PubChem CID22065123
Molecular FormulaC20H12F5N3OS
Molecular Weight437.39 g/mol
Exact Mass437.06
IUPAC Name3-(2,6-difluorophenyl)-1-methyl-5-[5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]-1,2,4-triazole
SMILESCn1nc(-c2c(F)cccc2F)nc1-c1csc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C20H12F5N3OS/c1-28-19(26-18(27-28)17-14(21)3-2-4-15(17)22)12-9-16(30-10-12)11-5-7-13(8-6-11)29-20(23,24)25/h2-10H,1H3
InChIKeyRFHXGDAKTXRIIC-UHFFFAOYSA-N
XLogP6.05
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.39
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-1-methyl-5-[5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]-1,2,4-triazole?
The IUPAC name of 3-(2,6-difluorophenyl)-1-methyl-5-[5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]-1,2,4-triazole (CID 22065123) is 3-(2,6-difluorophenyl)-1-methyl-5-[5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]-1,2,4-triazole.
What is the SMILES notation for 3-(2,6-difluorophenyl)-1-methyl-5-[5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]-1,2,4-triazole?
The canonical SMILES for 3-(2,6-difluorophenyl)-1-methyl-5-[5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]-1,2,4-triazole is Cn1nc(-c2c(F)cccc2F)nc1-c1csc(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-(2,6-difluorophenyl)-1-methyl-5-[5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]-1,2,4-triazole?
The InChIKey is RFHXGDAKTXRIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5N3OS/c1-28-19(26-18(27-28)17-14(21)3-2-4-15(17)22)12-9-16(30-10-12)11-5-7-13(8-6-11)29-20(23,24)25/h2-10H,1H3.
What are the key properties of 3-(2,6-difluorophenyl)-1-methyl-5-[5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]-1,2,4-triazole?
3-(2,6-difluorophenyl)-1-methyl-5-[5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]-1,2,4-triazole has a molecular weight of 437.39 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-1-methyl-5-[5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]-1,2,4-triazole is sourced from PubChem (CID 22065123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).