1-[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]-N,N-bis[[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]methyl]methanamine

C42H45N19 — CID 90224243

IUPAC1-[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]-N,N-bis[[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]methyl]methanamine
SMILESCc1cn(Cc2cccc(Cn3cc(CN(Cc4cn(Cc5cccc(Cn6cc(C)nn6)c5)nn4)Cc4cn(Cc5cccc(Cn6cc(C)nn6)c5)nn4)nn3)c2)nn1
InChIInChI=1S/C42H45N19/c1-31-16-56(49-43-31)19-34-7-4-10-37(13-34)22-59-28-40(46-52-59)25-55(26-41-29-60(53-47-41)23-38-11-5-8-35(14-38)20-57-17-32(2)44-50-57)27-42-30-61(54-48-42)24-39-12-6-9-36(15-39)21-58-18-33(3)45-51-58/h4-18,28-30H,19-27H2,1-3H3
InChIKeyWARWQHVJIXXHQT-UHFFFAOYSA-N
MW815.96 g/mol
LogP3.65
Rot. Bonds18

About 1-[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]-N,N-bis[[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]methyl]methanamine

1-[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]-N,N-bis[[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]methyl]methanamine (PubChem CID 90224243) has the molecular formula C42H45N19 and a molecular weight of 815.96 g/mol. Its IUPAC name is 1-[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]-N,N-bis[[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]-N,N-bis[[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]methyl]methanamine
PubChem CID90224243
Molecular FormulaC42H45N19
Molecular Weight815.96 g/mol
Exact Mass815.41
IUPAC Name1-[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]-N,N-bis[[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]methyl]methanamine
SMILESCc1cn(Cc2cccc(Cn3cc(CN(Cc4cn(Cc5cccc(Cn6cc(C)nn6)c5)nn4)Cc4cn(Cc5cccc(Cn6cc(C)nn6)c5)nn4)nn3)c2)nn1
InChIInChI=1S/C42H45N19/c1-31-16-56(49-43-31)19-34-7-4-10-37(13-34)22-59-28-40(46-52-59)25-55(26-41-29-60(53-47-41)23-38-11-5-8-35(14-38)20-57-17-32(2)44-50-57)27-42-30-61(54-48-42)24-39-12-6-9-36(15-39)21-58-18-33(3)45-51-58/h4-18,28-30H,19-27H2,1-3H3
InChIKeyWARWQHVJIXXHQT-UHFFFAOYSA-N
XLogP3.65
TPSA187.50 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.96
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]-N,N-bis[[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]methyl]methanamine?
The IUPAC name of 1-[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]-N,N-bis[[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]methyl]methanamine (CID 90224243) is 1-[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]-N,N-bis[[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]-N,N-bis[[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]-N,N-bis[[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]methyl]methanamine is Cc1cn(Cc2cccc(Cn3cc(CN(Cc4cn(Cc5cccc(Cn6cc(C)nn6)c5)nn4)Cc4cn(Cc5cccc(Cn6cc(C)nn6)c5)nn4)nn3)c2)nn1.
What is the InChIKey of 1-[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]-N,N-bis[[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]methyl]methanamine?
The InChIKey is WARWQHVJIXXHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N19/c1-31-16-56(49-43-31)19-34-7-4-10-37(13-34)22-59-28-40(46-52-59)25-55(26-41-29-60(53-47-41)23-38-11-5-8-35(14-38)20-57-17-32(2)44-50-57)27-42-30-61(54-48-42)24-39-12-6-9-36(15-39)21-58-18-33(3)45-51-58/h4-18,28-30H,19-27H2,1-3H3.
What are the key properties of 1-[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]-N,N-bis[[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]methyl]methanamine?
1-[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]-N,N-bis[[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]methyl]methanamine has a molecular weight of 815.96 g/mol, XLogP of 3.65, 18 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]-N,N-bis[[1-[[3-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]triazol-4-yl]methyl]methanamine is sourced from PubChem (CID 90224243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).