N-[3-[[4-[4-[3-[(3,5-dimethylcyclohex-2-en-1-ylidene)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine

C42H38N10O2 — CID 123997053

About N-[3-[[4-[4-[3-[(3,5-dimethylcyclohex-2-en-1-ylidene)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine

N-[3-[[4-[4-[3-[(3,5-dimethylcyclohex-2-en-1-ylidene)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 123997053) has the molecular formula C42H38N10O2 and a molecular weight of 714.83 g/mol. Its IUPAC name is N-[3-[[4-[4-[3-[(3,5-dimethylcyclohex-2-en-1-ylidene)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N-[3-[[4-[4-[3-[(3,5-dimethylcyclohex-2-en-1-ylidene)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
• PubChem CID: 123997053
• Molecular Formula: C42H38N10O2
• Molecular Weight: 714.83 g/mol
• Exact Mass: 714.32
• IUPAC Name: N-[3-[[4-[4-[3-[(3,5-dimethylcyclohex-2-en-1-ylidene)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
• SMILES: CC1=CC(=Nc2n[nH]c(-c3ccc(Oc4ccnc(Cc5cc(Nc6n[nH]c(-c7ccc(Oc8ccncc8)cc7)n6)ccc5C)c4)cc3)n2)CC(C)C1
• InChI: InChI=1S/C42H38N10O2/c1-26-20-27(2)22-34(21-26)46-42-48-40(50-52-42)30-7-12-36(13-8-30)54-38-16-19-44-33(25-38)24-31-23-32(9-4-28(31)3)45-41-47-39(49-51-41)29-5-10-35(11-6-29)53-37-14-17-43-18-15-37/h4-19,21,23,25,27H,20,22,24H2,1-3H3,(H,48,50,52)(H2,45,47,49,51)
• InChIKey: GHYLJATWKWYQHO-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 151.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.83
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-[3-[(3,5-dimethylcyclohex-2-en-1-ylidene)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?

The IUPAC name of N-[3-[[4-[4-[3-[(3,5-dimethylcyclohex-2-en-1-ylidene)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine (CID 123997053) is N-[3-[[4-[4-[3-[(3,5-dimethylcyclohex-2-en-1-ylidene)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine.

What is the SMILES notation for N-[3-[[4-[4-[3-[(3,5-dimethylcyclohex-2-en-1-ylidene)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?

The canonical SMILES for N-[3-[[4-[4-[3-[(3,5-dimethylcyclohex-2-en-1-ylidene)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine is CC1=CC(=Nc2n[nH]c(-c3ccc(Oc4ccnc(Cc5cc(Nc6n[nH]c(-c7ccc(Oc8ccncc8)cc7)n6)ccc5C)c4)cc3)n2)CC(C)C1.

What is the InChIKey of N-[3-[[4-[4-[3-[(3,5-dimethylcyclohex-2-en-1-ylidene)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?

The InChIKey is GHYLJATWKWYQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N10O2/c1-26-20-27(2)22-34(21-26)46-42-48-40(50-52-42)30-7-12-36(13-8-30)54-38-16-19-44-33(25-38)24-31-23-32(9-4-28(31)3)45-41-47-39(49-51-41)29-5-10-35(11-6-29)53-37-14-17-43-18-15-37/h4-19,21,23,25,27H,20,22,24H2,1-3H3,(H,48,50,52)(H2,45,47,49,51).

What are the key properties of N-[3-[[4-[4-[3-[(3,5-dimethylcyclohex-2-en-1-ylidene)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?

N-[3-[[4-[4-[3-[(3,5-dimethylcyclohex-2-en-1-ylidene)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 714.83 g/mol, XLogP of 9.72, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[4-[3-[(3,5-dimethylcyclohex-2-en-1-ylidene)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 123997053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).