3-(2,4-difluorophenyl)-4-(2-methylsulfanylethyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

C20H18F5N3OS — CID 58243809

IUPAC3-(2,4-difluorophenyl)-4-(2-methylsulfanylethyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCSCCn1c(-c2ccc(F)cc2F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C20H18F5N3OS/c1-20(2,29-17-15(24)9-12(22)10-16(17)25)19-27-26-18(28(19)6-7-30-3)13-5-4-11(21)8-14(13)23/h4-5,8-10H,6-7H2,1-3H3
InChIKeyCCVHWNZXENKPOL-UHFFFAOYSA-N
MW443.44 g/mol
LogP5.32
Rot. Bonds7

About 3-(2,4-difluorophenyl)-4-(2-methylsulfanylethyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

3-(2,4-difluorophenyl)-4-(2-methylsulfanylethyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (PubChem CID 58243809) has the molecular formula C20H18F5N3OS and a molecular weight of 443.44 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-4-(2-methylsulfanylethyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-4-(2-methylsulfanylethyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
PubChem CID58243809
Molecular FormulaC20H18F5N3OS
Molecular Weight443.44 g/mol
Exact Mass443.11
IUPAC Name3-(2,4-difluorophenyl)-4-(2-methylsulfanylethyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCSCCn1c(-c2ccc(F)cc2F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C20H18F5N3OS/c1-20(2,29-17-15(24)9-12(22)10-16(17)25)19-27-26-18(28(19)6-7-30-3)13-5-4-11(21)8-14(13)23/h4-5,8-10H,6-7H2,1-3H3
InChIKeyCCVHWNZXENKPOL-UHFFFAOYSA-N
XLogP5.32
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.44
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-4-(2-methylsulfanylethyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The IUPAC name of 3-(2,4-difluorophenyl)-4-(2-methylsulfanylethyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (CID 58243809) is 3-(2,4-difluorophenyl)-4-(2-methylsulfanylethyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3-(2,4-difluorophenyl)-4-(2-methylsulfanylethyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 3-(2,4-difluorophenyl)-4-(2-methylsulfanylethyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is CSCCn1c(-c2ccc(F)cc2F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-4-(2-methylsulfanylethyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The InChIKey is CCVHWNZXENKPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N3OS/c1-20(2,29-17-15(24)9-12(22)10-16(17)25)19-27-26-18(28(19)6-7-30-3)13-5-4-11(21)8-14(13)23/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 3-(2,4-difluorophenyl)-4-(2-methylsulfanylethyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
3-(2,4-difluorophenyl)-4-(2-methylsulfanylethyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole has a molecular weight of 443.44 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-4-(2-methylsulfanylethyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 58243809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).