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

C21H13Cl2F3N4O — CID 21463627

IUPAC2-[3-chloro-4-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine
SMILESCn1nc(-c2ccccc2Cl)nc1-c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1Cl
InChIInChI=1S/C21H13Cl2F3N4O/c1-30-20(28-19(29-30)14-4-2-3-5-16(14)22)15-8-7-13(10-17(15)23)31-18-9-6-12(11-27-18)21(24,25)26/h2-11H,1H3
InChIKeyHAIRUTWOGSSVFV-UHFFFAOYSA-N
MW465.26 g/mol
LogP6.66
Rot. Bonds4

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

2-[3-chloro-4-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine (PubChem CID 21463627) has the molecular formula C21H13Cl2F3N4O and a molecular weight of 465.26 g/mol. Its IUPAC name is 2-[3-chloro-4-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3-chloro-4-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine
PubChem CID21463627
Molecular FormulaC21H13Cl2F3N4O
Molecular Weight465.26 g/mol
Exact Mass464.04
IUPAC Name2-[3-chloro-4-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine
SMILESCn1nc(-c2ccccc2Cl)nc1-c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1Cl
InChIInChI=1S/C21H13Cl2F3N4O/c1-30-20(28-19(29-30)14-4-2-3-5-16(14)22)15-8-7-13(10-17(15)23)31-18-9-6-12(11-27-18)21(24,25)26/h2-11H,1H3
InChIKeyHAIRUTWOGSSVFV-UHFFFAOYSA-N
XLogP6.66
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.26
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3-chloro-4-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine (CID 21463627) is 2-[3-chloro-4-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3-chloro-4-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3-chloro-4-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine is Cn1nc(-c2ccccc2Cl)nc1-c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is HAIRUTWOGSSVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N4O/c1-30-20(28-19(29-30)14-4-2-3-5-16(14)22)15-8-7-13(10-17(15)23)31-18-9-6-12(11-27-18)21(24,25)26/h2-11H,1H3.
What are the key properties of 2-[3-chloro-4-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine?
2-[3-chloro-4-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 465.26 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[5-(2-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 21463627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).