3-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C29H37F2N9O2 — CID 3007888

About 3-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

3-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 3007888) has the molecular formula C29H37F2N9O2 and a molecular weight of 581.67 g/mol. Its IUPAC name is 3-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: 3-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 3007888
• Molecular Formula: C29H37F2N9O2
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.30
• IUPAC Name: 3-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: CCCCOc1ccccc1N1CCN(CCc2nnn(C(C)C(O)(Cn3cncn3)c3ccc(F)cc3F)n2)CC1
• InChI: InChI=1S/C29H37F2N9O2/c1-3-4-17-42-27-8-6-5-7-26(27)38-15-13-37(14-16-38)12-11-28-34-36-40(35-28)22(2)29(41,19-39-21-32-20-33-39)24-10-9-23(30)18-25(24)31/h5-10,18,20-22,41H,3-4,11-17,19H2,1-2H3
• InChIKey: DVMRTPZRYZWPLX-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 110.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

The IUPAC name of 3-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 3007888) is 3-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

What is the SMILES notation for 3-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

The canonical SMILES for 3-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is CCCCOc1ccccc1N1CCN(CCc2nnn(C(C)C(O)(Cn3cncn3)c3ccc(F)cc3F)n2)CC1.

What is the InChIKey of 3-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

The InChIKey is DVMRTPZRYZWPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N9O2/c1-3-4-17-42-27-8-6-5-7-26(27)38-15-13-37(14-16-38)12-11-28-34-36-40(35-28)22(2)29(41,19-39-21-32-20-33-39)24-10-9-23(30)18-25(24)31/h5-10,18,20-22,41H,3-4,11-17,19H2,1-2H3.

What are the key properties of 3-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

3-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 581.67 g/mol, XLogP of 3.24, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 3007888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).