1-(3-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine

C30H30N10 — CID 134971697

IUPAC1-(3-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine
SMILESc1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cnnn3Cc3ccccc3)nn2)cc1
InChIInChI=1S/C30H30N10/c1-4-10-25(11-5-1)17-38-22-28(32-35-38)20-37(21-29-23-39(36-33-29)18-26-12-6-2-7-13-26)24-30-16-31-34-40(30)19-27-14-8-3-9-15-27/h1-16,22-23H,17-21,24H2
InChIKeyMSPCYIPGNFLBCH-UHFFFAOYSA-N
MW530.64 g/mol
LogP3.81
Rot. Bonds12

About 1-(3-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine

1-(3-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine (PubChem CID 134971697) has the molecular formula C30H30N10 and a molecular weight of 530.64 g/mol. Its IUPAC name is 1-(3-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine
PubChem CID134971697
Molecular FormulaC30H30N10
Molecular Weight530.64 g/mol
Exact Mass530.27
IUPAC Name1-(3-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine
SMILESc1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cnnn3Cc3ccccc3)nn2)cc1
InChIInChI=1S/C30H30N10/c1-4-10-25(11-5-1)17-38-22-28(32-35-38)20-37(21-29-23-39(36-33-29)18-26-12-6-2-7-13-26)24-30-16-31-34-40(30)19-27-14-8-3-9-15-27/h1-16,22-23H,17-21,24H2
InChIKeyMSPCYIPGNFLBCH-UHFFFAOYSA-N
XLogP3.81
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[(1-benzyltriazol-4-yl)methyl]aniline
CID 16745947
1-Benzyl-4-(4-phenyl-[1,2,3]triazol-1-yl)-piperidine
CID 21219160
4-phenyl-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1,2,3,6-tetrahydropyridine
CID 44412458
1-(Naphthalen-1-ylmethyl)-4-[4-[1-(naphthalen-1-ylmethyl)triazol-4-yl]butyl]triazole
CID 71740604
1-(Naphthalen-2-ylmethyl)-4-[4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]butyl]triazole
CID 71740605
1-[1-(naphthalen-1-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]methanamine
CID 71741201
1-[1-(naphthalen-2-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methyl]methanamine
CID 71741202
1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine
CID 71741203
1-Benzyl-4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidine
CID 155510683
1-Benzyl-4-cyclohexyl-1 h-1,2,3-triazole
CID 54772021
Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine
CID 11203363
1,3-Dibenzyl-4-dodecyltriazol-1-ium bromide
CID 145980450

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(3-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine (CID 134971697) is 1-(3-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(3-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine is c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cnnn3Cc3ccccc3)nn2)cc1.
What is the InChIKey of 1-(3-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine?
The InChIKey is MSPCYIPGNFLBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N10/c1-4-10-25(11-5-1)17-38-22-28(32-35-38)20-37(21-29-23-39(36-33-29)18-26-12-6-2-7-13-26)24-30-16-31-34-40(30)19-27-14-8-3-9-15-27/h1-16,22-23H,17-21,24H2.
What are the key properties of 1-(3-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine?
1-(3-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine has a molecular weight of 530.64 g/mol, XLogP of 3.81, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine is sourced from PubChem (CID 134971697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).