N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine

C25H23BrClFN4O2S — CID 19644639

About N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine (PubChem CID 19644639) has the molecular formula C25H23BrClFN4O2S and a molecular weight of 577.91 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

• Compound Name: N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
• PubChem CID: 19644639
• Molecular Formula: C25H23BrClFN4O2S
• Molecular Weight: 577.91 g/mol
• Exact Mass: 576.04
• IUPAC Name: N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
• SMILES: COc1cc(CNn2c(C)nnc2SCc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H23BrClFN4O2S/c1-16-30-31-25(35-15-18-5-9-21(28)10-6-18)32(16)29-13-19-11-22(26)24(23(12-19)33-2)34-14-17-3-7-20(27)8-4-17/h3-12,29H,13-15H2,1-2H3
• InChIKey: QDVLSKKHDQYREA-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.91
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?

The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine (CID 19644639) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine.

What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?

The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine is COc1cc(CNn2c(C)nnc2SCc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1.

What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?

The InChIKey is QDVLSKKHDQYREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClFN4O2S/c1-16-30-31-25(35-15-18-5-9-21(28)10-6-18)32(16)29-13-19-11-22(26)24(23(12-19)33-2)34-14-17-3-7-20(27)8-4-17/h3-12,29H,13-15H2,1-2H3.

What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 577.91 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 19644639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).