(3S)-3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid

C30H31N3O5 — CID 118129981

About (3S)-3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 118129981) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is (3S)-3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
• PubChem CID: 118129981
• Molecular Formula: C30H31N3O5
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.23
• IUPAC Name: (3S)-3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
• SMILES: CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OCCC(C)(C)O)cc4)nn3c2)cc1
• InChI: InChI=1S/C30H31N3O5/c1-4-5-24(18-28(34)35)22-7-11-26(12-8-22)38-20-21-6-15-27-31-29(32-33(27)19-21)23-9-13-25(14-10-23)37-17-16-30(2,3)36/h6-15,19,24,36H,16-18,20H2,1-3H3,(H,34,35)/t24-/m0/s1
• InChIKey: QEFMCNSQIDKPRX-DEOSSOPVSA-N
• XLogP: 5.10
• TPSA: 106.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?

The IUPAC name of (3S)-3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid (CID 118129981) is (3S)-3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid.

What is the SMILES notation for (3S)-3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?

The canonical SMILES for (3S)-3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OCCC(C)(C)O)cc4)nn3c2)cc1.

What is the InChIKey of (3S)-3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?

The InChIKey is QEFMCNSQIDKPRX-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-4-5-24(18-28(34)35)22-7-11-26(12-8-22)38-20-21-6-15-27-31-29(32-33(27)19-21)23-9-13-25(14-10-23)37-17-16-30(2,3)36/h6-15,19,24,36H,16-18,20H2,1-3H3,(H,34,35)/t24-/m0/s1.

What are the key properties of (3S)-3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?

(3S)-3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 513.59 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 118129981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).