N-[[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine

C12H21N7 — CID 55072785

IUPACN-[[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCn2nc(C)nc2C)nn1
InChIInChI=1S/C12H21N7/c1-4-5-13-8-12-9-18(17-15-12)6-7-19-11(3)14-10(2)16-19/h9,13H,4-8H2,1-3H3
InChIKeyUXBBXOZUTSZLFM-UHFFFAOYSA-N
MW263.35 g/mol
LogP0.69
Rot. Bonds7

About N-[[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine

N-[[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 55072785) has the molecular formula C12H21N7 and a molecular weight of 263.35 g/mol. Its IUPAC name is N-[[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID55072785
Molecular FormulaC12H21N7
Molecular Weight263.35 g/mol
Exact Mass263.19
IUPAC NameN-[[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCn2nc(C)nc2C)nn1
InChIInChI=1S/C12H21N7/c1-4-5-13-8-12-9-18(17-15-12)6-7-19-11(3)14-10(2)16-19/h9,13H,4-8H2,1-3H3
InChIKeyUXBBXOZUTSZLFM-UHFFFAOYSA-N
XLogP0.69
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.35
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylpropyl)-N-[(3-methyltriazol-4-yl)methyl]imidazol-2-amine
CID 132375692
(1S)-N-[(2-butyl-1H-imidazol-5-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 164632025
(8S)-8-methyl-7-[(1-methyltriazol-4-yl)methyl]-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 164636550
ethene;5-(2-methyl-1H-imidazol-5-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 144159765
1-(2,2-difluoropropyl)-3-methyl-5-(2-methyl-1H-imidazol-5-yl)-1,2,4-triazole;ethene
CID 144159844
1-(2,2-difluoropropyl)-5-(2-methyl-1H-imidazol-5-yl)-1,2,4-triazole;ethene
CID 144160020
1-(2,2-difluoropropyl)-5-(2-methyl-1H-imidazol-5-yl)-1,2,4-triazole;prop-1-ene
CID 144160024
1-(Imidazol-5-ylmethyl)-1h-1,2,3-tri-azole
CID 129759567
1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-N-methylmethanamine
CID 66191725
N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66192071
N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192183
N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]methyl]ethanamine
CID 66192538

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine (CID 55072785) is N-[[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(CCn2nc(C)nc2C)nn1.
What is the InChIKey of N-[[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is UXBBXOZUTSZLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N7/c1-4-5-13-8-12-9-18(17-15-12)6-7-19-11(3)14-10(2)16-19/h9,13H,4-8H2,1-3H3.
What are the key properties of N-[[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 263.35 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 55072785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).