4-[3-[1-(4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-ol;2-[3-[1-(4-phenylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol

C44H46N6O2 — CID 91491243

About 4-[3-[1-(4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-ol;2-[3-[1-(4-phenylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol

4-[3-[1-(4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-ol;2-[3-[1-(4-phenylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol (PubChem CID 91491243) has the molecular formula C44H46N6O2 and a molecular weight of 690.89 g/mol. Its IUPAC name is 4-[3-[1-(4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-ol;2-[3-[1-(4-phenylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol.

Molecular Properties

• Compound Name: 4-[3-[1-(4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-ol;2-[3-[1-(4-phenylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
• PubChem CID: 91491243
• Molecular Formula: C44H46N6O2
• Molecular Weight: 690.89 g/mol
• Exact Mass: 690.37
• IUPAC Name: 4-[3-[1-(4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-ol;2-[3-[1-(4-phenylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
• SMILES: CC(C)(O)c1cccn2c(C3(c4ccc(-c5ccccc5)cc4)CC3)nnc12.Cc1ccc(C2(c3nnc4c(CCC(C)O)cccn34)CC2)cc1
• InChI: InChI=1S/C24H23N3O.C20H23N3O/c1-23(2,28)20-9-6-16-27-21(20)25-26-22(27)24(14-15-24)19-12-10-18(11-13-19)17-7-4-3-5-8-17;1-14-5-9-17(10-6-14)20(11-12-20)19-22-21-18-16(8-7-15(2)24)4-3-13-23(18)19/h3-13,16,28H,14-15H2,1-2H3;3-6,9-10,13,15,24H,7-8,11-12H2,1-2H3
• InChIKey: PCQMVVNPGXTMSN-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 100.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.89
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-ol;2-[3-[1-(4-phenylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?

The IUPAC name of 4-[3-[1-(4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-ol;2-[3-[1-(4-phenylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol (CID 91491243) is 4-[3-[1-(4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-ol;2-[3-[1-(4-phenylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol.

What is the SMILES notation for 4-[3-[1-(4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-ol;2-[3-[1-(4-phenylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?

The canonical SMILES for 4-[3-[1-(4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-ol;2-[3-[1-(4-phenylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol is CC(C)(O)c1cccn2c(C3(c4ccc(-c5ccccc5)cc4)CC3)nnc12.Cc1ccc(C2(c3nnc4c(CCC(C)O)cccn34)CC2)cc1.

What is the InChIKey of 4-[3-[1-(4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-ol;2-[3-[1-(4-phenylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?

The InChIKey is PCQMVVNPGXTMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O.C20H23N3O/c1-23(2,28)20-9-6-16-27-21(20)25-26-22(27)24(14-15-24)19-12-10-18(11-13-19)17-7-4-3-5-8-17;1-14-5-9-17(10-6-14)20(11-12-20)19-22-21-18-16(8-7-15(2)24)4-3-13-23(18)19/h3-13,16,28H,14-15H2,1-2H3;3-6,9-10,13,15,24H,7-8,11-12H2,1-2H3.

What are the key properties of 4-[3-[1-(4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-ol;2-[3-[1-(4-phenylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?

4-[3-[1-(4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-ol;2-[3-[1-(4-phenylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol has a molecular weight of 690.89 g/mol, XLogP of 8.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-(4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-ol;2-[3-[1-(4-phenylphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol is sourced from PubChem (CID 91491243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).