3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole

C18H14Cl2F3N3O — CID 56941836

IUPAC3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(F)cc2Cl)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C18H14Cl2F3N3O/c1-18(2,27-15-13(22)6-9(19)7-14(15)23)17-25-24-16(26(17)3)11-5-4-10(21)8-12(11)20/h4-8H,1-3H3
InChIKeyNHNTWNCYHJZBBI-UHFFFAOYSA-N
MW416.23 g/mol
LogP5.52
Rot. Bonds4

About 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole

3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole (PubChem CID 56941836) has the molecular formula C18H14Cl2F3N3O and a molecular weight of 416.23 g/mol. Its IUPAC name is 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole
PubChem CID56941836
Molecular FormulaC18H14Cl2F3N3O
Molecular Weight416.23 g/mol
Exact Mass415.05
IUPAC Name3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(F)cc2Cl)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C18H14Cl2F3N3O/c1-18(2,27-15-13(22)6-9(19)7-14(15)23)17-25-24-16(26(17)3)11-5-4-10(21)8-12(11)20/h4-8H,1-3H3
InChIKeyNHNTWNCYHJZBBI-UHFFFAOYSA-N
XLogP5.52
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.23
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole (CID 56941836) is 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole is Cn1c(-c2ccc(F)cc2Cl)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F.
What is the InChIKey of 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole?
The InChIKey is NHNTWNCYHJZBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N3O/c1-18(2,27-15-13(22)6-9(19)7-14(15)23)17-25-24-16(26(17)3)11-5-4-10(21)8-12(11)20/h4-8H,1-3H3.
What are the key properties of 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole?
3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole has a molecular weight of 416.23 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 56941836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).