5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[(2E,4Z)-6-[(2-methyl-4-pyridinyl)oxy]hepta-2,4,6-trien-3-yl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-methyl-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine

C47H45ClN10O2 — CID 134485917

About 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[(2E,4Z)-6-[(2-methyl-4-pyridinyl)oxy]hepta-2,4,6-trien-3-yl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-methyl-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine

5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[(2E,4Z)-6-[(2-methyl-4-pyridinyl)oxy]hepta-2,4,6-trien-3-yl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-methyl-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 134485917) has the molecular formula C47H45ClN10O2 and a molecular weight of 817.40 g/mol. Its IUPAC name is 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[(2E,4Z)-6-[(2-methyl-4-pyridinyl)oxy]hepta-2,4,6-trien-3-yl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-methyl-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[(2E,4Z)-6-[(2-methyl-4-pyridinyl)oxy]hepta-2,4,6-trien-3-yl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-methyl-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine
• PubChem CID: 134485917
• Molecular Formula: C47H45ClN10O2
• Molecular Weight: 817.40 g/mol
• Exact Mass: 816.34
• IUPAC Name: 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[(2E,4Z)-6-[(2-methyl-4-pyridinyl)oxy]hepta-2,4,6-trien-3-yl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-methyl-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine
• SMILES: C=C(/C=C\C(=C/C)c1nc(Nc2cc(C)c(Cl)c(Cc3cc(Oc4ccc(-c5nc(Nc6cccc7c6CCCC7)n[nH]5)cc4)cc(C)n3)c2)n[nH]1)Oc1ccnc(C)c1
• InChI: InChI=1S/C47H45ClN10O2/c1-6-32(15-14-31(5)59-39-20-21-49-29(3)23-39)44-53-46(57-55-44)51-36-22-28(2)43(48)35(25-36)26-37-27-40(24-30(4)50-37)60-38-18-16-34(17-19-38)45-54-47(58-56-45)52-42-13-9-11-33-10-7-8-12-41(33)42/h6,9,11,13-25,27H,5,7-8,10,12,26H2,1-4H3,(H2,51,53,55,57)(H2,52,54,56,58)/b15-14-,32-6+
• InChIKey: KKKCXTDGMDNSAI-KCKZGORFSA-N
• XLogP: 11.26
• TPSA: 151.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.40
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[(2E,4Z)-6-[(2-methyl-4-pyridinyl)oxy]hepta-2,4,6-trien-3-yl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-methyl-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine?

The IUPAC name of 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[(2E,4Z)-6-[(2-methyl-4-pyridinyl)oxy]hepta-2,4,6-trien-3-yl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-methyl-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine (CID 134485917) is 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[(2E,4Z)-6-[(2-methyl-4-pyridinyl)oxy]hepta-2,4,6-trien-3-yl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-methyl-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine.

What is the SMILES notation for 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[(2E,4Z)-6-[(2-methyl-4-pyridinyl)oxy]hepta-2,4,6-trien-3-yl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-methyl-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine?

The canonical SMILES for 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[(2E,4Z)-6-[(2-methyl-4-pyridinyl)oxy]hepta-2,4,6-trien-3-yl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-methyl-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine is C=C(/C=C\C(=C/C)c1nc(Nc2cc(C)c(Cl)c(Cc3cc(Oc4ccc(-c5nc(Nc6cccc7c6CCCC7)n[nH]5)cc4)cc(C)n3)c2)n[nH]1)Oc1ccnc(C)c1.

What is the InChIKey of 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[(2E,4Z)-6-[(2-methyl-4-pyridinyl)oxy]hepta-2,4,6-trien-3-yl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-methyl-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine?

The InChIKey is KKKCXTDGMDNSAI-KCKZGORFSA-N. The full InChI is InChI=1S/C47H45ClN10O2/c1-6-32(15-14-31(5)59-39-20-21-49-29(3)23-39)44-53-46(57-55-44)51-36-22-28(2)43(48)35(25-36)26-37-27-40(24-30(4)50-37)60-38-18-16-34(17-19-38)45-54-47(58-56-45)52-42-13-9-11-33-10-7-8-12-41(33)42/h6,9,11,13-25,27H,5,7-8,10,12,26H2,1-4H3,(H2,51,53,55,57)(H2,52,54,56,58)/b15-14-,32-6+.

What are the key properties of 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[(2E,4Z)-6-[(2-methyl-4-pyridinyl)oxy]hepta-2,4,6-trien-3-yl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-methyl-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine?

5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[(2E,4Z)-6-[(2-methyl-4-pyridinyl)oxy]hepta-2,4,6-trien-3-yl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-methyl-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 817.40 g/mol, XLogP of 11.26, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[(2E,4Z)-6-[(2-methyl-4-pyridinyl)oxy]hepta-2,4,6-trien-3-yl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-methyl-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 134485917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).