4-(2-chloro-4-fluorophenoxy)-3-[5-(2-chlorophenyl)triazol-1-yl]pyridine

C19H11Cl2FN4O — CID 86346146

IUPAC4-(2-chloro-4-fluorophenoxy)-3-[5-(2-chlorophenyl)triazol-1-yl]pyridine
SMILESFc1ccc(Oc2ccncc2-n2nncc2-c2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C19H11Cl2FN4O/c20-14-4-2-1-3-13(14)16-11-24-25-26(16)17-10-23-8-7-19(17)27-18-6-5-12(22)9-15(18)21/h1-11H
InChIKeyJBRVAWRUPSKMEV-UHFFFAOYSA-N
MW401.23 g/mol
LogP5.57
Rot. Bonds4

About 4-(2-chloro-4-fluorophenoxy)-3-[5-(2-chlorophenyl)triazol-1-yl]pyridine

4-(2-chloro-4-fluorophenoxy)-3-[5-(2-chlorophenyl)triazol-1-yl]pyridine (PubChem CID 86346146) has the molecular formula C19H11Cl2FN4O and a molecular weight of 401.23 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenoxy)-3-[5-(2-chlorophenyl)triazol-1-yl]pyridine.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenoxy)-3-[5-(2-chlorophenyl)triazol-1-yl]pyridine
PubChem CID86346146
Molecular FormulaC19H11Cl2FN4O
Molecular Weight401.23 g/mol
Exact Mass400.03
IUPAC Name4-(2-chloro-4-fluorophenoxy)-3-[5-(2-chlorophenyl)triazol-1-yl]pyridine
SMILESFc1ccc(Oc2ccncc2-n2nncc2-c2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C19H11Cl2FN4O/c20-14-4-2-1-3-13(14)16-11-24-25-26(16)17-10-23-8-7-19(17)27-18-6-5-12(22)9-15(18)21/h1-11H
InChIKeyJBRVAWRUPSKMEV-UHFFFAOYSA-N
XLogP5.57
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.23
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenoxy)-3-[5-(2-chlorophenyl)triazol-1-yl]pyridine?
The IUPAC name of 4-(2-chloro-4-fluorophenoxy)-3-[5-(2-chlorophenyl)triazol-1-yl]pyridine (CID 86346146) is 4-(2-chloro-4-fluorophenoxy)-3-[5-(2-chlorophenyl)triazol-1-yl]pyridine.
What is the SMILES notation for 4-(2-chloro-4-fluorophenoxy)-3-[5-(2-chlorophenyl)triazol-1-yl]pyridine?
The canonical SMILES for 4-(2-chloro-4-fluorophenoxy)-3-[5-(2-chlorophenyl)triazol-1-yl]pyridine is Fc1ccc(Oc2ccncc2-n2nncc2-c2ccccc2Cl)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-fluorophenoxy)-3-[5-(2-chlorophenyl)triazol-1-yl]pyridine?
The InChIKey is JBRVAWRUPSKMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2FN4O/c20-14-4-2-1-3-13(14)16-11-24-25-26(16)17-10-23-8-7-19(17)27-18-6-5-12(22)9-15(18)21/h1-11H.
What are the key properties of 4-(2-chloro-4-fluorophenoxy)-3-[5-(2-chlorophenyl)triazol-1-yl]pyridine?
4-(2-chloro-4-fluorophenoxy)-3-[5-(2-chlorophenyl)triazol-1-yl]pyridine has a molecular weight of 401.23 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenoxy)-3-[5-(2-chlorophenyl)triazol-1-yl]pyridine is sourced from PubChem (CID 86346146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).