N,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine

C23H27N7 — CID 118387790

IUPACN,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine
SMILESCCCN(Cc1cn(Cc2ccccc2)nn1)Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C23H27N7/c1-2-13-28(16-22-18-29(26-24-22)14-20-9-5-3-6-10-20)17-23-19-30(27-25-23)15-21-11-7-4-8-12-21/h3-12,18-19H,2,13-17H2,1H3
InChIKeyJDVUBHXGKMPYMG-UHFFFAOYSA-N
MW401.52 g/mol
LogP3.38
Rot. Bonds10

About N,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine

N,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine (PubChem CID 118387790) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is N,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine
PubChem CID118387790
Molecular FormulaC23H27N7
Molecular Weight401.52 g/mol
Exact Mass401.23
IUPAC NameN,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine
SMILESCCCN(Cc1cn(Cc2ccccc2)nn1)Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C23H27N7/c1-2-13-28(16-22-18-29(26-24-22)14-20-9-5-3-6-10-20)17-23-19-30(27-25-23)15-21-11-7-4-8-12-21/h3-12,18-19H,2,13-17H2,1H3
InChIKeyJDVUBHXGKMPYMG-UHFFFAOYSA-N
XLogP3.38
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-bis[(1-benzyltriazol-4-yl)methyl]prop-2-yn-1-amine
CID 102139367
1-benzyl-4-pentyltriazole
CID 71590860
1-benzyl-4-[2-(4-propylphenyl)ethyl]triazole
CID 112717132
1,4-dibenzyltriazole
CID 56663361
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
1-benzyl-4-(pyrazol-1-ylmethyl)triazole
CID 102307082
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
2-[(1-benzyltriazol-4-yl)methyl]-N-methyl-1,1-dioxo-N-propyl-1,2-thiazolidin-4-amine
CID 53301316
N,N-dibenzylpropan-1-amine
CID 10840212
4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole
CID 62399723
2-[2-(1-benzyltriazol-4-yl)ethyl]pyridine
CID 112718307
1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol
CID 46863503

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine (CID 118387790) is N,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine is CCCN(Cc1cn(Cc2ccccc2)nn1)Cc1cn(Cc2ccccc2)nn1.
What is the InChIKey of N,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine?
The InChIKey is JDVUBHXGKMPYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7/c1-2-13-28(16-22-18-29(26-24-22)14-20-9-5-3-6-10-20)17-23-19-30(27-25-23)15-21-11-7-4-8-12-21/h3-12,18-19H,2,13-17H2,1H3.
What are the key properties of N,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine?
N,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine has a molecular weight of 401.52 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 118387790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).