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

C44H37ClN10O2 — CID 123326622

About 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]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-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 123326622) has the molecular formula C44H37ClN10O2 and a molecular weight of 773.30 g/mol. Its IUPAC name is 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]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-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine
• PubChem CID: 123326622
• Molecular Formula: C44H37ClN10O2
• Molecular Weight: 773.30 g/mol
• Exact Mass: 772.28
• IUPAC Name: 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine
• SMILES: Cc1cc(Nc2n[nH]c(-c3ccc(Oc4ccncc4)cc3)n2)cc(Cc2cc(Oc3ccc(-c4nc(Nc5cccc6c5CCCC6)n[nH]4)cc3)ccn2)c1Cl
• InChI: InChI=1S/C44H37ClN10O2/c1-27-23-33(48-43-50-41(52-54-43)29-9-13-34(14-10-29)56-36-17-20-46-21-18-36)25-31(40(27)45)24-32-26-37(19-22-47-32)57-35-15-11-30(12-16-35)42-51-44(55-53-42)49-39-8-4-6-28-5-2-3-7-38(28)39/h4,6,8-23,25-26H,2-3,5,7,24H2,1H3,(H2,48,50,52,54)(H2,49,51,53,55)
• InChIKey: AVKMZNOQQZMRED-UHFFFAOYSA-N
• XLogP: 10.55
• 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	773.30
LogP ≤ 5	10.55
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-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]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-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine (CID 123326622) is 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]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-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]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-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazol-3-amine is Cc1cc(Nc2n[nH]c(-c3ccc(Oc4ccncc4)cc3)n2)cc(Cc2cc(Oc3ccc(-c4nc(Nc5cccc6c5CCCC6)n[nH]4)cc3)ccn2)c1Cl.

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

The InChIKey is AVKMZNOQQZMRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37ClN10O2/c1-27-23-33(48-43-50-41(52-54-43)29-9-13-34(14-10-29)56-36-17-20-46-21-18-36)25-31(40(27)45)24-32-26-37(19-22-47-32)57-35-15-11-30(12-16-35)42-51-44(55-53-42)49-39-8-4-6-28-5-2-3-7-38(28)39/h4,6,8-23,25-26H,2-3,5,7,24H2,1H3,(H2,48,50,52,54)(H2,49,51,53,55).

What are the key properties of 5-[4-[[2-[[2-chloro-3-methyl-5-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]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-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]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 773.30 g/mol, XLogP of 10.55, 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-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]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 123326622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).