2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-5-fluoropyridine;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol

C24H24Cl2F2N8O — CID 165109278

About 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-5-fluoropyridine;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol

2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-5-fluoropyridine;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol (PubChem CID 165109278) has the molecular formula C24H24Cl2F2N8O and a molecular weight of 549.41 g/mol. Its IUPAC name is 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-5-fluoropyridine;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol.

Molecular Properties

• Compound Name: 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-5-fluoropyridine;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
• PubChem CID: 165109278
• Molecular Formula: C24H24Cl2F2N8O
• Molecular Weight: 549.41 g/mol
• Exact Mass: 548.14
• IUPAC Name: 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-5-fluoropyridine;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
• SMILES: Fc1cnc(Cl)c(Cc2cn(CC3CC3)nn2)c1.OC(c1cn(CC2CC2)nn1)c1cc(F)cnc1Cl
• InChI: InChI=1S/C12H12ClFN4O.C12H12ClFN4/c13-12-9(3-8(14)4-15-12)11(19)10-6-18(17-16-10)5-7-1-2-7;13-12-9(3-10(14)5-15-12)4-11-7-18(17-16-11)6-8-1-2-8/h3-4,6-7,11,19H,1-2,5H2;3,5,7-8H,1-2,4,6H2
• InChIKey: ZRFFKRZDKRVLBM-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 107.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.41
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-5-fluoropyridine;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?

The IUPAC name of 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-5-fluoropyridine;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol (CID 165109278) is 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-5-fluoropyridine;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol.

What is the SMILES notation for 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-5-fluoropyridine;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?

The canonical SMILES for 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-5-fluoropyridine;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol is Fc1cnc(Cl)c(Cc2cn(CC3CC3)nn2)c1.OC(c1cn(CC2CC2)nn1)c1cc(F)cnc1Cl.

What is the InChIKey of 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-5-fluoropyridine;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?

The InChIKey is ZRFFKRZDKRVLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O.C12H12ClFN4/c13-12-9(3-8(14)4-15-12)11(19)10-6-18(17-16-10)5-7-1-2-7;13-12-9(3-10(14)5-15-12)4-11-7-18(17-16-11)6-8-1-2-8/h3-4,6-7,11,19H,1-2,5H2;3,5,7-8H,1-2,4,6H2.

What are the key properties of 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-5-fluoropyridine;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?

2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-5-fluoropyridine;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol has a molecular weight of 549.41 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-5-fluoropyridine;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol is sourced from PubChem (CID 165109278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).