azidomethylcyclopropane;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol

C24H24Cl2F2N8O2 — CID 165061771

About azidomethylcyclopropane;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol

azidomethylcyclopropane;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol (PubChem CID 165061771) has the molecular formula C24H24Cl2F2N8O2 and a molecular weight of 565.41 g/mol. Its IUPAC name is azidomethylcyclopropane;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol.

Molecular Properties

• Compound Name: azidomethylcyclopropane;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol
• PubChem CID: 165061771
• Molecular Formula: C24H24Cl2F2N8O2
• Molecular Weight: 565.41 g/mol
• Exact Mass: 564.14
• IUPAC Name: azidomethylcyclopropane;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol
• SMILES: C#CC(O)c1cc(F)cnc1Cl.OC(c1cn(CC2CC2)nn1)c1cc(F)cnc1Cl.[N-]=[N+]=NCC1CC1
• InChI: InChI=1S/C12H12ClFN4O.C8H5ClFNO.C4H7N3/c13-12-9(3-8(14)4-15-12)11(19)10-6-18(17-16-10)5-7-1-2-7;1-2-7(12)6-3-5(10)4-11-8(6)9;5-7-6-3-4-1-2-4/h3-4,6-7,11,19H,1-2,5H2;1,3-4,7,12H;4H,1-3H2
• InChIKey: RIBNKMIYDWJDSQ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 145.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.41
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of azidomethylcyclopropane;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol (CID 165061771) is azidomethylcyclopropane;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol.

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

The canonical SMILES for azidomethylcyclopropane;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol is C#CC(O)c1cc(F)cnc1Cl.OC(c1cn(CC2CC2)nn1)c1cc(F)cnc1Cl.[N-]=[N+]=NCC1CC1.

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

The InChIKey is RIBNKMIYDWJDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O.C8H5ClFNO.C4H7N3/c13-12-9(3-8(14)4-15-12)11(19)10-6-18(17-16-10)5-7-1-2-7;1-2-7(12)6-3-5(10)4-11-8(6)9;5-7-6-3-4-1-2-4/h3-4,6-7,11,19H,1-2,5H2;1,3-4,7,12H;4H,1-3H2.

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

azidomethylcyclopropane;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol has a molecular weight of 565.41 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for azidomethylcyclopropane;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol is sourced from PubChem (CID 165061771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).