2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine

C9H15N7 — CID 115689890

IUPAC2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
SMILESCn1cnc(CCNCc2cnnn2C)n1
InChIInChI=1S/C9H15N7/c1-15-7-11-9(13-15)3-4-10-5-8-6-12-14-16(8)2/h6-7,10H,3-5H2,1-2H3
InChIKeyUAJYVIXPMHWUHC-UHFFFAOYSA-N
MW221.27 g/mol
LogP-0.72
Rot. Bonds5

About 2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine

2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine (PubChem CID 115689890) has the molecular formula C9H15N7 and a molecular weight of 221.27 g/mol. Its IUPAC name is 2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
PubChem CID115689890
Molecular FormulaC9H15N7
Molecular Weight221.27 g/mol
Exact Mass221.14
IUPAC Name2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
SMILESCn1cnc(CCNCc2cnnn2C)n1
InChIInChI=1S/C9H15N7/c1-15-7-11-9(13-15)3-4-10-5-8-6-12-14-16(8)2/h6-7,10H,3-5H2,1-2H3
InChIKeyUAJYVIXPMHWUHC-UHFFFAOYSA-N
XLogP-0.72
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 5-0.72
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

N-[(3-methyltriazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 115682543
2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-propylimidazol-4-yl)methyl]ethanamine
CID 80681547
N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine
CID 115682072
3,3-dimethyl-N-[(3-methyltriazol-4-yl)methyl]butan-1-amine
CID 115682257
N-[(3-methyltriazol-4-yl)methyl]decan-1-amine
CID 115690037
2-(4-methoxyphenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115682028
1-(4-fluorophenyl)-N-[(3-methyltriazol-4-yl)methyl]methanamine
CID 115682021
1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631403
ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631402
N-[(3-methyltriazol-4-yl)methyl]-1-phenylmethanamine
CID 115682087
N-[(1-methylimidazol-2-yl)methyl]-1-(3-methyltriazol-4-yl)methanamine
CID 115682578
N-[(3-methyltriazol-4-yl)methyl]pent-4-yn-1-amine
CID 103739398

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine (CID 115689890) is 2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine is Cn1cnc(CCNCc2cnnn2C)n1.
What is the InChIKey of 2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine?
The InChIKey is UAJYVIXPMHWUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N7/c1-15-7-11-9(13-15)3-4-10-5-8-6-12-14-16(8)2/h6-7,10H,3-5H2,1-2H3.
What are the key properties of 2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine?
2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine has a molecular weight of 221.27 g/mol, XLogP of -0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 115689890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).