3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyridine;6-[[5-(5-methyl-1H-pyrazol-4-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline

C34H24ClF2N13 — CID 67470809

About 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyridine;6-[[5-(5-methyl-1H-pyrazol-4-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline

3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyridine;6-[[5-(5-methyl-1H-pyrazol-4-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline (PubChem CID 67470809) has the molecular formula C34H24ClF2N13 and a molecular weight of 688.11 g/mol. Its IUPAC name is 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyridine;6-[[5-(5-methyl-1H-pyrazol-4-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline.

Molecular Properties

• Compound Name: 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyridine;6-[[5-(5-methyl-1H-pyrazol-4-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
• PubChem CID: 67470809
• Molecular Formula: C34H24ClF2N13
• Molecular Weight: 688.11 g/mol
• Exact Mass: 687.19
• IUPAC Name: 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyridine;6-[[5-(5-methyl-1H-pyrazol-4-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
• SMILES: Cc1[nH]ncc1-c1ccc2nnn(Cc3ccc4ncccc4c3)c2n1.Fc1ccc(F)c(Cn2nnc3ccc(-c4cn[nH]c4)nc32)c1Cl
• InChI: InChI=1S/C19H15N7.C15H9ClF2N6/c1-12-15(10-21-23-12)17-6-7-18-19(22-17)26(25-24-18)11-13-4-5-16-14(9-13)3-2-8-20-16;16-14-9(10(17)1-2-11(14)18)7-24-15-13(22-23-24)4-3-12(21-15)8-5-19-20-6-8/h2-10H,11H2,1H3,(H,21,23);1-6H,7H2,(H,19,20)
• InChIKey: JHHMHTADIDMPSI-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 157.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.11
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyridine;6-[[5-(5-methyl-1H-pyrazol-4-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline?

The IUPAC name of 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyridine;6-[[5-(5-methyl-1H-pyrazol-4-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline (CID 67470809) is 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyridine;6-[[5-(5-methyl-1H-pyrazol-4-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline.

What is the SMILES notation for 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyridine;6-[[5-(5-methyl-1H-pyrazol-4-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline?

The canonical SMILES for 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyridine;6-[[5-(5-methyl-1H-pyrazol-4-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline is Cc1[nH]ncc1-c1ccc2nnn(Cc3ccc4ncccc4c3)c2n1.Fc1ccc(F)c(Cn2nnc3ccc(-c4cn[nH]c4)nc32)c1Cl.

What is the InChIKey of 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyridine;6-[[5-(5-methyl-1H-pyrazol-4-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline?

The InChIKey is JHHMHTADIDMPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7.C15H9ClF2N6/c1-12-15(10-21-23-12)17-6-7-18-19(22-17)26(25-24-18)11-13-4-5-16-14(9-13)3-2-8-20-16;16-14-9(10(17)1-2-11(14)18)7-24-15-13(22-23-24)4-3-12(21-15)8-5-19-20-6-8/h2-10H,11H2,1H3,(H,21,23);1-6H,7H2,(H,19,20).

What are the key properties of 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyridine;6-[[5-(5-methyl-1H-pyrazol-4-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline?

3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyridine;6-[[5-(5-methyl-1H-pyrazol-4-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline has a molecular weight of 688.11 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-3,6-difluorophenyl)methyl]-5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyridine;6-[[5-(5-methyl-1H-pyrazol-4-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline is sourced from PubChem (CID 67470809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).