5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-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

C46H41ClN10O2 — CID 134485868

About 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-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-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-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 134485868) has the molecular formula C46H41ClN10O2 and a molecular weight of 801.36 g/mol. Its IUPAC name is 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-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-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-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: 134485868
• Molecular Formula: C46H41ClN10O2
• Molecular Weight: 801.36 g/mol
• Exact Mass: 800.31
• IUPAC Name: 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-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: Cc1cc(Oc2ccc(-c3nc(Nc4cc(C)c(Cl)c(Cc5cc(Oc6ccc(-c7nc(Nc8cccc9c8CCCC9)n[nH]7)cc6)cc(C)n5)c4)n[nH]3)cc2)ccn1
• InChI: InChI=1S/C46H41ClN10O2/c1-27-21-34(50-45-52-43(54-56-45)31-11-15-36(16-12-31)58-38-19-20-48-28(2)22-38)24-33(42(27)47)25-35-26-39(23-29(3)49-35)59-37-17-13-32(14-18-37)44-53-46(57-55-44)51-41-10-6-8-30-7-4-5-9-40(30)41/h6,8,10-24,26H,4-5,7,9,25H2,1-3H3,(H2,50,52,54,56)(H2,51,53,55,57)
• InChIKey: OHTKLSNNDGMUOU-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 151.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.36
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-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-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-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 134485868) is 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-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-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-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-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-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 Cc1cc(Oc2ccc(-c3nc(Nc4cc(C)c(Cl)c(Cc5cc(Oc6ccc(-c7nc(Nc8cccc9c8CCCC9)n[nH]7)cc6)cc(C)n5)c4)n[nH]3)cc2)ccn1.

What is the InChIKey of 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-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 OHTKLSNNDGMUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41ClN10O2/c1-27-21-34(50-45-52-43(54-56-45)31-11-15-36(16-12-31)58-38-19-20-48-28(2)22-38)24-33(42(27)47)25-35-26-39(23-29(3)49-35)59-37-17-13-32(14-18-37)44-53-46(57-55-44)51-41-10-6-8-30-7-4-5-9-40(30)41/h6,8,10-24,26H,4-5,7,9,25H2,1-3H3,(H2,50,52,54,56)(H2,51,53,55,57).

What are the key properties of 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-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-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-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 801.36 g/mol, XLogP of 11.17, 12 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-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-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 134485868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).