2-[2-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine

C21H12Cl2F4N4O — CID 21463596

IUPAC2-[2-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine
SMILESCn1nc(-c2c(F)cccc2Cl)nc1-c1ccc(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1
InChIInChI=1S/C21H12Cl2F4N4O/c1-31-20(29-19(30-31)18-13(22)3-2-4-15(18)24)11-5-7-16(14(23)9-11)32-17-8-6-12(10-28-17)21(25,26)27/h2-10H,1H3
InChIKeyLNERUMFJPQDTJV-UHFFFAOYSA-N
MW483.25 g/mol
LogP6.80
Rot. Bonds4

About 2-[2-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine

2-[2-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine (PubChem CID 21463596) has the molecular formula C21H12Cl2F4N4O and a molecular weight of 483.25 g/mol. Its IUPAC name is 2-[2-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[2-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine
PubChem CID21463596
Molecular FormulaC21H12Cl2F4N4O
Molecular Weight483.25 g/mol
Exact Mass482.03
IUPAC Name2-[2-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine
SMILESCn1nc(-c2c(F)cccc2Cl)nc1-c1ccc(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1
InChIInChI=1S/C21H12Cl2F4N4O/c1-31-20(29-19(30-31)18-13(22)3-2-4-15(18)24)11-5-7-16(14(23)9-11)32-17-8-6-12(10-28-17)21(25,26)27/h2-10H,1H3
InChIKeyLNERUMFJPQDTJV-UHFFFAOYSA-N
XLogP6.80
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.25
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[2-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine (CID 21463596) is 2-[2-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[2-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[2-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine is Cn1nc(-c2c(F)cccc2Cl)nc1-c1ccc(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is LNERUMFJPQDTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F4N4O/c1-31-20(29-19(30-31)18-13(22)3-2-4-15(18)24)11-5-7-16(14(23)9-11)32-17-8-6-12(10-28-17)21(25,26)27/h2-10H,1H3.
What are the key properties of 2-[2-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine?
2-[2-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 483.25 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 21463596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).