benzene;2-butan-2-yl-4-[4-[4-[4-[[5-(1,5-dihydrotriazol-2-ylmethyl)oxolan-3-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C36H45FN8O3 — CID 145098582

About benzene;2-butan-2-yl-4-[4-[4-[4-[[5-(1,5-dihydrotriazol-2-ylmethyl)oxolan-3-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

benzene;2-butan-2-yl-4-[4-[4-[4-[[5-(1,5-dihydrotriazol-2-ylmethyl)oxolan-3-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 145098582) has the molecular formula C36H45FN8O3 and a molecular weight of 656.81 g/mol. Its IUPAC name is benzene;2-butan-2-yl-4-[4-[4-[4-[[5-(1,5-dihydrotriazol-2-ylmethyl)oxolan-3-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: benzene;2-butan-2-yl-4-[4-[4-[4-[[5-(1,5-dihydrotriazol-2-ylmethyl)oxolan-3-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 145098582
• Molecular Formula: C36H45FN8O3
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.36
• IUPAC Name: benzene;2-butan-2-yl-4-[4-[4-[4-[[5-(1,5-dihydrotriazol-2-ylmethyl)oxolan-3-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(CN6N=CCN6)C5)cc4F)CC3)cc2)c1=O.c1ccccc1
• InChI: InChI=1S/C30H39FN8O3.C6H6/c1-3-22(2)39-30(40)37(21-34-39)25-6-4-24(5-7-25)35-12-14-36(15-13-35)29-9-8-26(17-28(29)31)41-19-23-16-27(42-20-23)18-38-32-10-11-33-38;1-2-4-6-5-3-1/h4-10,17,21-23,27,33H,3,11-16,18-20H2,1-2H3;1-6H
• InChIKey: LCLQKCFCMDDRKG-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 92.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;2-butan-2-yl-4-[4-[4-[4-[[5-(1,5-dihydrotriazol-2-ylmethyl)oxolan-3-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of benzene;2-butan-2-yl-4-[4-[4-[4-[[5-(1,5-dihydrotriazol-2-ylmethyl)oxolan-3-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 145098582) is benzene;2-butan-2-yl-4-[4-[4-[4-[[5-(1,5-dihydrotriazol-2-ylmethyl)oxolan-3-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for benzene;2-butan-2-yl-4-[4-[4-[4-[[5-(1,5-dihydrotriazol-2-ylmethyl)oxolan-3-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for benzene;2-butan-2-yl-4-[4-[4-[4-[[5-(1,5-dihydrotriazol-2-ylmethyl)oxolan-3-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(CN6N=CCN6)C5)cc4F)CC3)cc2)c1=O.c1ccccc1.

What is the InChIKey of benzene;2-butan-2-yl-4-[4-[4-[4-[[5-(1,5-dihydrotriazol-2-ylmethyl)oxolan-3-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The InChIKey is LCLQKCFCMDDRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN8O3.C6H6/c1-3-22(2)39-30(40)37(21-34-39)25-6-4-24(5-7-25)35-12-14-36(15-13-35)29-9-8-26(17-28(29)31)41-19-23-16-27(42-20-23)18-38-32-10-11-33-38;1-2-4-6-5-3-1/h4-10,17,21-23,27,33H,3,11-16,18-20H2,1-2H3;1-6H.

What are the key properties of benzene;2-butan-2-yl-4-[4-[4-[4-[[5-(1,5-dihydrotriazol-2-ylmethyl)oxolan-3-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

benzene;2-butan-2-yl-4-[4-[4-[4-[[5-(1,5-dihydrotriazol-2-ylmethyl)oxolan-3-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 656.81 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;2-butan-2-yl-4-[4-[4-[4-[[5-(1,5-dihydrotriazol-2-ylmethyl)oxolan-3-yl]methoxy]-2-fluorophenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 145098582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).