1-[1-(naphthalen-1-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]methanamine

C42H36N10 — CID 71741201

IUPAC1-[1-(naphthalen-1-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]methanamine
SMILESc1ccc2c(Cn3cc(CN(Cc4cn(Cc5cccc6ccccc56)nn4)Cc4cn(Cc5cccc6ccccc56)nn4)nn3)cccc2c1
InChIInChI=1S/C42H36N10/c1-4-19-40-31(10-1)13-7-16-34(40)22-50-28-37(43-46-50)25-49(26-38-29-51(47-44-38)23-35-17-8-14-32-11-2-5-20-41(32)35)27-39-30-52(48-45-39)24-36-18-9-15-33-12-3-6-21-42(33)36/h1-21,28-30H,22-27H2
InChIKeyXMRIVXVULBGBEB-UHFFFAOYSA-N
MW680.82 g/mol
LogP7.27
Rot. Bonds12

About 1-[1-(naphthalen-1-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]methanamine

1-[1-(naphthalen-1-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]methanamine (PubChem CID 71741201) has the molecular formula C42H36N10 and a molecular weight of 680.82 g/mol. Its IUPAC name is 1-[1-(naphthalen-1-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[1-(naphthalen-1-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]methanamine
PubChem CID71741201
Molecular FormulaC42H36N10
Molecular Weight680.82 g/mol
Exact Mass680.31
IUPAC Name1-[1-(naphthalen-1-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]methanamine
SMILESc1ccc2c(Cn3cc(CN(Cc4cn(Cc5cccc6ccccc56)nn4)Cc4cn(Cc5cccc6ccccc56)nn4)nn3)cccc2c1
InChIInChI=1S/C42H36N10/c1-4-19-40-31(10-1)13-7-16-34(40)22-50-28-37(43-46-50)25-49(26-38-29-51(47-44-38)23-35-17-8-14-32-11-2-5-20-41(32)35)27-39-30-52(48-45-39)24-36-18-9-15-33-12-3-6-21-42(33)36/h1-21,28-30H,22-27H2
InChIKeyXMRIVXVULBGBEB-UHFFFAOYSA-N
XLogP7.27
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.82
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(naphthalen-1-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]methanamine?
The IUPAC name of 1-[1-(naphthalen-1-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]methanamine (CID 71741201) is 1-[1-(naphthalen-1-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-[1-(naphthalen-1-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-[1-(naphthalen-1-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]methanamine is c1ccc2c(Cn3cc(CN(Cc4cn(Cc5cccc6ccccc56)nn4)Cc4cn(Cc5cccc6ccccc56)nn4)nn3)cccc2c1.
What is the InChIKey of 1-[1-(naphthalen-1-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]methanamine?
The InChIKey is XMRIVXVULBGBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N10/c1-4-19-40-31(10-1)13-7-16-34(40)22-50-28-37(43-46-50)25-49(26-38-29-51(47-44-38)23-35-17-8-14-32-11-2-5-20-41(32)35)27-39-30-52(48-45-39)24-36-18-9-15-33-12-3-6-21-42(33)36/h1-21,28-30H,22-27H2.
What are the key properties of 1-[1-(naphthalen-1-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]methanamine?
1-[1-(naphthalen-1-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]methanamine has a molecular weight of 680.82 g/mol, XLogP of 7.27, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(naphthalen-1-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]methanamine is sourced from PubChem (CID 71741201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).