N-[3-[[4-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-6-methyl-2-pyridinyl]methyl]-5-methylphenyl]-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine

C44H39ClN10O2 — CID 123152038

About N-[3-[[4-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-6-methyl-2-pyridinyl]methyl]-5-methylphenyl]-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine

N-[3-[[4-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-6-methyl-2-pyridinyl]methyl]-5-methylphenyl]-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 123152038) has the molecular formula C44H39ClN10O2 and a molecular weight of 775.32 g/mol. Its IUPAC name is N-[3-[[4-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-6-methyl-2-pyridinyl]methyl]-5-methylphenyl]-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N-[3-[[4-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-6-methyl-2-pyridinyl]methyl]-5-methylphenyl]-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine
• PubChem CID: 123152038
• Molecular Formula: C44H39ClN10O2
• Molecular Weight: 775.32 g/mol
• Exact Mass: 774.29
• IUPAC Name: N-[3-[[4-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-6-methyl-2-pyridinyl]methyl]-5-methylphenyl]-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine
• SMILES: Cc1cc(Cc2cc(Oc3ccc(-c4nc(Nc5cc(C)c(Cl)c(C)c5)n[nH]4)cc3)cc(C)n2)cc(Nc2n[nH]c(-c3ccc(Oc4ccnc(C)c4)cc3)n2)c1
• InChI: InChI=1S/C44H39ClN10O2/c1-25-16-30(22-33(17-25)48-43-50-41(52-54-43)31-6-10-36(11-7-31)56-38-14-15-46-28(4)20-38)23-35-24-39(21-29(5)47-35)57-37-12-8-32(9-13-37)42-51-44(55-53-42)49-34-18-26(2)40(45)27(3)19-34/h6-22,24H,23H2,1-5H3,(H2,48,50,52,54)(H2,49,51,53,55)
• InChIKey: VSBBHLPYNYTAID-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 151.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.32
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-6-methyl-2-pyridinyl]methyl]-5-methylphenyl]-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine?

The IUPAC name of N-[3-[[4-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-6-methyl-2-pyridinyl]methyl]-5-methylphenyl]-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine (CID 123152038) is N-[3-[[4-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-6-methyl-2-pyridinyl]methyl]-5-methylphenyl]-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine.

What is the SMILES notation for N-[3-[[4-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-6-methyl-2-pyridinyl]methyl]-5-methylphenyl]-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine?

The canonical SMILES for N-[3-[[4-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-6-methyl-2-pyridinyl]methyl]-5-methylphenyl]-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine is Cc1cc(Cc2cc(Oc3ccc(-c4nc(Nc5cc(C)c(Cl)c(C)c5)n[nH]4)cc3)cc(C)n2)cc(Nc2n[nH]c(-c3ccc(Oc4ccnc(C)c4)cc3)n2)c1.

What is the InChIKey of N-[3-[[4-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-6-methyl-2-pyridinyl]methyl]-5-methylphenyl]-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine?

The InChIKey is VSBBHLPYNYTAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39ClN10O2/c1-25-16-30(22-33(17-25)48-43-50-41(52-54-43)31-6-10-36(11-7-31)56-38-14-15-46-28(4)20-38)23-35-24-39(21-29(5)47-35)57-37-12-8-32(9-13-37)42-51-44(55-53-42)49-34-18-26(2)40(45)27(3)19-34/h6-22,24H,23H2,1-5H3,(H2,48,50,52,54)(H2,49,51,53,55).

What are the key properties of N-[3-[[4-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-6-methyl-2-pyridinyl]methyl]-5-methylphenyl]-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine?

N-[3-[[4-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-6-methyl-2-pyridinyl]methyl]-5-methylphenyl]-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 775.32 g/mol, XLogP of 10.90, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-6-methyl-2-pyridinyl]methyl]-5-methylphenyl]-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 123152038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).