3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(3-fluorophenyl)triazolo[4,5-b]pyridine

C18H10ClF3N4 — CID 141320420

IUPAC3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(3-fluorophenyl)triazolo[4,5-b]pyridine
SMILESFc1cccc(-c2ccc3nnn(Cc4c(F)ccc(F)c4Cl)c3n2)c1
InChIInChI=1S/C18H10ClF3N4/c19-17-12(13(21)4-5-14(17)22)9-26-18-16(24-25-26)7-6-15(23-18)10-2-1-3-11(20)8-10/h1-8H,9H2
InChIKeyWQUZUJXQGHLAQE-UHFFFAOYSA-N
MW374.75 g/mol
LogP4.61
Rot. Bonds3

About 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(3-fluorophenyl)triazolo[4,5-b]pyridine

3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(3-fluorophenyl)triazolo[4,5-b]pyridine (PubChem CID 141320420) has the molecular formula C18H10ClF3N4 and a molecular weight of 374.75 g/mol. Its IUPAC name is 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(3-fluorophenyl)triazolo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(3-fluorophenyl)triazolo[4,5-b]pyridine
PubChem CID141320420
Molecular FormulaC18H10ClF3N4
Molecular Weight374.75 g/mol
Exact Mass374.05
IUPAC Name3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(3-fluorophenyl)triazolo[4,5-b]pyridine
SMILESFc1cccc(-c2ccc3nnn(Cc4c(F)ccc(F)c4Cl)c3n2)c1
InChIInChI=1S/C18H10ClF3N4/c19-17-12(13(21)4-5-14(17)22)9-26-18-16(24-25-26)7-6-15(23-18)10-2-1-3-11(20)8-10/h1-8H,9H2
InChIKeyWQUZUJXQGHLAQE-UHFFFAOYSA-N
XLogP4.61
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(3-fluorophenyl)triazolo[4,5-b]pyridine?
The IUPAC name of 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(3-fluorophenyl)triazolo[4,5-b]pyridine (CID 141320420) is 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(3-fluorophenyl)triazolo[4,5-b]pyridine.
What is the SMILES notation for 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(3-fluorophenyl)triazolo[4,5-b]pyridine?
The canonical SMILES for 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(3-fluorophenyl)triazolo[4,5-b]pyridine is Fc1cccc(-c2ccc3nnn(Cc4c(F)ccc(F)c4Cl)c3n2)c1.
What is the InChIKey of 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(3-fluorophenyl)triazolo[4,5-b]pyridine?
The InChIKey is WQUZUJXQGHLAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF3N4/c19-17-12(13(21)4-5-14(17)22)9-26-18-16(24-25-26)7-6-15(23-18)10-2-1-3-11(20)8-10/h1-8H,9H2.
What are the key properties of 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(3-fluorophenyl)triazolo[4,5-b]pyridine?
3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(3-fluorophenyl)triazolo[4,5-b]pyridine has a molecular weight of 374.75 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(3-fluorophenyl)triazolo[4,5-b]pyridine is sourced from PubChem (CID 141320420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).