2-(2-chloro-3,6-difluorophenoxy)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine

C19H13ClF2N6O2 — CID 45268191

IUPAC2-(2-chloro-3,6-difluorophenoxy)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine
SMILESCOc1ccc(-n2c(C)nnc2-c2cnc(Oc3c(F)ccc(F)c3Cl)cn2)cn1
InChIInChI=1S/C19H13ClF2N6O2/c1-10-26-27-19(28(10)11-3-6-15(29-2)24-7-11)14-8-25-16(9-23-14)30-18-13(22)5-4-12(21)17(18)20/h3-9H,1-2H3
InChIKeyQLDWXKVICGHVJW-UHFFFAOYSA-N
MW430.80 g/mol
LogP4.16
Rot. Bonds5

About 2-(2-chloro-3,6-difluorophenoxy)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine

2-(2-chloro-3,6-difluorophenoxy)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine (PubChem CID 45268191) has the molecular formula C19H13ClF2N6O2 and a molecular weight of 430.80 g/mol. Its IUPAC name is 2-(2-chloro-3,6-difluorophenoxy)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine.

Molecular Properties

Compound Name2-(2-chloro-3,6-difluorophenoxy)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine
PubChem CID45268191
Molecular FormulaC19H13ClF2N6O2
Molecular Weight430.80 g/mol
Exact Mass430.08
IUPAC Name2-(2-chloro-3,6-difluorophenoxy)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine
SMILESCOc1ccc(-n2c(C)nnc2-c2cnc(Oc3c(F)ccc(F)c3Cl)cn2)cn1
InChIInChI=1S/C19H13ClF2N6O2/c1-10-26-27-19(28(10)11-3-6-15(29-2)24-7-11)14-8-25-16(9-23-14)30-18-13(22)5-4-12(21)17(18)20/h3-9H,1-2H3
InChIKeyQLDWXKVICGHVJW-UHFFFAOYSA-N
XLogP4.16
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.80
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3,6-difluorophenoxy)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine?
The IUPAC name of 2-(2-chloro-3,6-difluorophenoxy)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine (CID 45268191) is 2-(2-chloro-3,6-difluorophenoxy)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine.
What is the SMILES notation for 2-(2-chloro-3,6-difluorophenoxy)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine?
The canonical SMILES for 2-(2-chloro-3,6-difluorophenoxy)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine is COc1ccc(-n2c(C)nnc2-c2cnc(Oc3c(F)ccc(F)c3Cl)cn2)cn1.
What is the InChIKey of 2-(2-chloro-3,6-difluorophenoxy)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine?
The InChIKey is QLDWXKVICGHVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N6O2/c1-10-26-27-19(28(10)11-3-6-15(29-2)24-7-11)14-8-25-16(9-23-14)30-18-13(22)5-4-12(21)17(18)20/h3-9H,1-2H3.
What are the key properties of 2-(2-chloro-3,6-difluorophenoxy)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine?
2-(2-chloro-3,6-difluorophenoxy)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine has a molecular weight of 430.80 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3,6-difluorophenoxy)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine is sourced from PubChem (CID 45268191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).