1,2-bis(1-benzyltriazol-4-yl)-N,N-bis[1,2-bis(1-benzyltriazol-4-yl)ethyl]ethanamine

C60H57N19 — CID 175733866

IUPAC1,2-bis(1-benzyltriazol-4-yl)-N,N-bis[1,2-bis(1-benzyltriazol-4-yl)ethyl]ethanamine
SMILESc1ccc(Cn2cc(CC(c3cn(Cc4ccccc4)nn3)N(C(Cc3cn(Cc4ccccc4)nn3)c3cn(Cc4ccccc4)nn3)C(Cc3cn(Cc4ccccc4)nn3)c3cn(Cc4ccccc4)nn3)nn2)cc1
InChIInChI=1S/C60H57N19/c1-7-19-46(20-8-1)34-73-40-52(61-67-73)31-58(55-43-76(70-64-55)37-49-25-13-4-14-26-49)79(59(56-44-77(71-65-56)38-50-27-15-5-16-28-50)32-53-41-74(68-62-53)35-47-21-9-2-10-22-47)60(57-45-78(72-66-57)39-51-29-17-6-18-30-51)33-54-42-75(69-63-54)36-48-23-11-3-12-24-48/h1-30,40-45,58-60H,31-39H2
InChIKeyJVEBZWKOAOFRBR-UHFFFAOYSA-N
MW1044.25 g/mol
LogP8.08
Rot. Bonds24

About 1,2-bis(1-benzyltriazol-4-yl)-N,N-bis[1,2-bis(1-benzyltriazol-4-yl)ethyl]ethanamine

1,2-bis(1-benzyltriazol-4-yl)-N,N-bis[1,2-bis(1-benzyltriazol-4-yl)ethyl]ethanamine (PubChem CID 175733866) has the molecular formula C60H57N19 and a molecular weight of 1044.25 g/mol. Its IUPAC name is 1,2-bis(1-benzyltriazol-4-yl)-N,N-bis[1,2-bis(1-benzyltriazol-4-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1,2-bis(1-benzyltriazol-4-yl)-N,N-bis[1,2-bis(1-benzyltriazol-4-yl)ethyl]ethanamine
PubChem CID175733866
Molecular FormulaC60H57N19
Molecular Weight1044.25 g/mol
Exact Mass1043.50
IUPAC Name1,2-bis(1-benzyltriazol-4-yl)-N,N-bis[1,2-bis(1-benzyltriazol-4-yl)ethyl]ethanamine
SMILESc1ccc(Cn2cc(CC(c3cn(Cc4ccccc4)nn3)N(C(Cc3cn(Cc4ccccc4)nn3)c3cn(Cc4ccccc4)nn3)C(Cc3cn(Cc4ccccc4)nn3)c3cn(Cc4ccccc4)nn3)nn2)cc1
InChIInChI=1S/C60H57N19/c1-7-19-46(20-8-1)34-73-40-52(61-67-73)31-58(55-43-76(70-64-55)37-49-25-13-4-14-26-49)79(59(56-44-77(71-65-56)38-50-27-15-5-16-28-50)32-53-41-74(68-62-53)35-47-21-9-2-10-22-47)60(57-45-78(72-66-57)39-51-29-17-6-18-30-51)33-54-42-75(69-63-54)36-48-23-11-3-12-24-48/h1-30,40-45,58-60H,31-39H2
InChIKeyJVEBZWKOAOFRBR-UHFFFAOYSA-N
XLogP8.08
TPSA187.50 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.25
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(1-benzyltriazol-4-yl)-N,N-bis[1,2-bis(1-benzyltriazol-4-yl)ethyl]ethanamine?
The IUPAC name of 1,2-bis(1-benzyltriazol-4-yl)-N,N-bis[1,2-bis(1-benzyltriazol-4-yl)ethyl]ethanamine (CID 175733866) is 1,2-bis(1-benzyltriazol-4-yl)-N,N-bis[1,2-bis(1-benzyltriazol-4-yl)ethyl]ethanamine.
What is the SMILES notation for 1,2-bis(1-benzyltriazol-4-yl)-N,N-bis[1,2-bis(1-benzyltriazol-4-yl)ethyl]ethanamine?
The canonical SMILES for 1,2-bis(1-benzyltriazol-4-yl)-N,N-bis[1,2-bis(1-benzyltriazol-4-yl)ethyl]ethanamine is c1ccc(Cn2cc(CC(c3cn(Cc4ccccc4)nn3)N(C(Cc3cn(Cc4ccccc4)nn3)c3cn(Cc4ccccc4)nn3)C(Cc3cn(Cc4ccccc4)nn3)c3cn(Cc4ccccc4)nn3)nn2)cc1.
What is the InChIKey of 1,2-bis(1-benzyltriazol-4-yl)-N,N-bis[1,2-bis(1-benzyltriazol-4-yl)ethyl]ethanamine?
The InChIKey is JVEBZWKOAOFRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H57N19/c1-7-19-46(20-8-1)34-73-40-52(61-67-73)31-58(55-43-76(70-64-55)37-49-25-13-4-14-26-49)79(59(56-44-77(71-65-56)38-50-27-15-5-16-28-50)32-53-41-74(68-62-53)35-47-21-9-2-10-22-47)60(57-45-78(72-66-57)39-51-29-17-6-18-30-51)33-54-42-75(69-63-54)36-48-23-11-3-12-24-48/h1-30,40-45,58-60H,31-39H2.
What are the key properties of 1,2-bis(1-benzyltriazol-4-yl)-N,N-bis[1,2-bis(1-benzyltriazol-4-yl)ethyl]ethanamine?
1,2-bis(1-benzyltriazol-4-yl)-N,N-bis[1,2-bis(1-benzyltriazol-4-yl)ethyl]ethanamine has a molecular weight of 1044.25 g/mol, XLogP of 8.08, 24 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(1-benzyltriazol-4-yl)-N,N-bis[1,2-bis(1-benzyltriazol-4-yl)ethyl]ethanamine is sourced from PubChem (CID 175733866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).