3-N-[3-chloro-5-(2-fluoro-3-methylbut-3-en-2-yl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine

C23H27ClFN5O — CID 123784342

About 3-N-[3-chloro-5-(2-fluoro-3-methylbut-3-en-2-yl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-chloro-5-(2-fluoro-3-methylbut-3-en-2-yl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 123784342) has the molecular formula C23H27ClFN5O and a molecular weight of 443.95 g/mol. Its IUPAC name is 3-N-[3-chloro-5-(2-fluoro-3-methylbut-3-en-2-yl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[3-chloro-5-(2-fluoro-3-methylbut-3-en-2-yl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
• PubChem CID: 123784342
• Molecular Formula: C23H27ClFN5O
• Molecular Weight: 443.95 g/mol
• Exact Mass: 443.19
• IUPAC Name: 3-N-[3-chloro-5-(2-fluoro-3-methylbut-3-en-2-yl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
• SMILES: C=C(C)C(C)(F)c1cc(Nc2n[nH]c(N)n2)cc(Cl)c1-c1ccc(OC(C)(C)C)cc1
• InChI: InChI=1S/C23H27ClFN5O/c1-13(2)23(6,25)17-11-15(27-21-28-20(26)29-30-21)12-18(24)19(17)14-7-9-16(10-8-14)31-22(3,4)5/h7-12H,1H2,2-6H3,(H4,26,27,28,29,30)
• InChIKey: ZENNUJHWXBIXHN-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 88.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.95
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-5-(2-fluoro-3-methylbut-3-en-2-yl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[3-chloro-5-(2-fluoro-3-methylbut-3-en-2-yl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 123784342) is 3-N-[3-chloro-5-(2-fluoro-3-methylbut-3-en-2-yl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-[3-chloro-5-(2-fluoro-3-methylbut-3-en-2-yl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[3-chloro-5-(2-fluoro-3-methylbut-3-en-2-yl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is C=C(C)C(C)(F)c1cc(Nc2n[nH]c(N)n2)cc(Cl)c1-c1ccc(OC(C)(C)C)cc1.

What is the InChIKey of 3-N-[3-chloro-5-(2-fluoro-3-methylbut-3-en-2-yl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?

The InChIKey is ZENNUJHWXBIXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O/c1-13(2)23(6,25)17-11-15(27-21-28-20(26)29-30-21)12-18(24)19(17)14-7-9-16(10-8-14)31-22(3,4)5/h7-12H,1H2,2-6H3,(H4,26,27,28,29,30).

What are the key properties of 3-N-[3-chloro-5-(2-fluoro-3-methylbut-3-en-2-yl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?

3-N-[3-chloro-5-(2-fluoro-3-methylbut-3-en-2-yl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 443.95 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3-chloro-5-(2-fluoro-3-methylbut-3-en-2-yl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 123784342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).