N-(3,5-dimethylphenyl)-5-[4-methyl-4-[[2-[[2-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-amine

C43H40N10O2 — CID 123589820

About N-(3,5-dimethylphenyl)-5-[4-methyl-4-[[2-[[2-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-amine

N-(3,5-dimethylphenyl)-5-[4-methyl-4-[[2-[[2-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-amine (PubChem CID 123589820) has the molecular formula C43H40N10O2 and a molecular weight of 728.86 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-5-[4-methyl-4-[[2-[[2-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-5-[4-methyl-4-[[2-[[2-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-amine
• PubChem CID: 123589820
• Molecular Formula: C43H40N10O2
• Molecular Weight: 728.86 g/mol
• Exact Mass: 728.33
• IUPAC Name: N-(3,5-dimethylphenyl)-5-[4-methyl-4-[[2-[[2-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-amine
• SMILES: Cc1cc(C)cc(Nc2n[nH]c(C3=CCC(C)(Oc4ccnc(Cc5cc(Nc6n[nH]c(-c7ccc(Oc8ccncc8)cc7)n6)ccc5C)c4)C=C3)n2)c1
• InChI: InChI=1S/C43H40N10O2/c1-27-21-28(2)23-35(22-27)47-42-49-40(51-53-42)31-11-16-43(4,17-12-31)55-38-15-20-45-34(26-38)25-32-24-33(8-5-29(32)3)46-41-48-39(50-52-41)30-6-9-36(10-7-30)54-37-13-18-44-19-14-37/h5-16,18-24,26H,17,25H2,1-4H3,(H2,46,48,50,52)(H2,47,49,51,53)
• InChIKey: JNMJCCOXUYUCRR-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 151.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.86
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-5-[4-methyl-4-[[2-[[2-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-amine?

The IUPAC name of N-(3,5-dimethylphenyl)-5-[4-methyl-4-[[2-[[2-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-amine (CID 123589820) is N-(3,5-dimethylphenyl)-5-[4-methyl-4-[[2-[[2-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-amine.

What is the SMILES notation for N-(3,5-dimethylphenyl)-5-[4-methyl-4-[[2-[[2-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-amine?

The canonical SMILES for N-(3,5-dimethylphenyl)-5-[4-methyl-4-[[2-[[2-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-amine is Cc1cc(C)cc(Nc2n[nH]c(C3=CCC(C)(Oc4ccnc(Cc5cc(Nc6n[nH]c(-c7ccc(Oc8ccncc8)cc7)n6)ccc5C)c4)C=C3)n2)c1.

What is the InChIKey of N-(3,5-dimethylphenyl)-5-[4-methyl-4-[[2-[[2-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-amine?

The InChIKey is JNMJCCOXUYUCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N10O2/c1-27-21-28(2)23-35(22-27)47-42-49-40(51-53-42)31-11-16-43(4,17-12-31)55-38-15-20-45-34(26-38)25-32-24-33(8-5-29(32)3)46-41-48-39(50-52-41)30-6-9-36(10-7-30)54-37-13-18-44-19-14-37/h5-16,18-24,26H,17,25H2,1-4H3,(H2,46,48,50,52)(H2,47,49,51,53).

What are the key properties of N-(3,5-dimethylphenyl)-5-[4-methyl-4-[[2-[[2-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-amine?

N-(3,5-dimethylphenyl)-5-[4-methyl-4-[[2-[[2-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-amine has a molecular weight of 728.86 g/mol, XLogP of 9.36, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-5-[4-methyl-4-[[2-[[2-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 123589820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).