N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]hept-6-en-1-amine

C12H22N4 — CID 107006834

IUPACN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]hept-6-en-1-amine
SMILESC=CCCCCCNCCc1nncn1C
InChIInChI=1S/C12H22N4/c1-3-4-5-6-7-9-13-10-8-12-15-14-11-16(12)2/h3,11,13H,1,4-10H2,2H3
InChIKeyFVCBUWIRLKTQDZ-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.69
Rot. Bonds9

About N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]hept-6-en-1-amine

N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]hept-6-en-1-amine (PubChem CID 107006834) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]hept-6-en-1-amine.

Molecular Properties

Compound NameN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]hept-6-en-1-amine
PubChem CID107006834
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC NameN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]hept-6-en-1-amine
SMILESC=CCCCCCNCCc1nncn1C
InChIInChI=1S/C12H22N4/c1-3-4-5-6-7-9-13-10-8-12-15-14-11-16(12)2/h3,11,13H,1,4-10H2,2H3
InChIKeyFVCBUWIRLKTQDZ-UHFFFAOYSA-N
XLogP1.69
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Pentyl-5-prop-2-enyl-1,2,4-triazol-3-amine
CID 69237759
N-(cyclohex-3-en-1-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43702877
N-[2-(4-cyclohexyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine
CID 55108016
1-(4-cyclohexyl-1,2,4-triazol-3-yl)-N-ethylpropan-2-amine
CID 55122709
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]nonan-2-amine
CID 55201520
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]octan-1-amine
CID 55202476
5-(4-Propyl-1,2,4-triazol-3-yl)pentan-1-amine
CID 62692184
6-(4-Ethyl-1,2,4-triazol-3-yl)hexan-1-amine
CID 62692807
5-(4-Ethyl-1,2,4-triazol-3-yl)pentan-1-amine
CID 62694090
5-(4-Methyl-1,2,4-triazol-3-yl)pentan-1-amine
CID 62694258
6-(4-Propyl-1,2,4-triazol-3-yl)hexan-1-amine
CID 62694675
2-(4-cyclohexyl-1,2,4-triazol-3-yl)-N-ethylethanamine
CID 62710066

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]hept-6-en-1-amine?
The IUPAC name of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]hept-6-en-1-amine (CID 107006834) is N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]hept-6-en-1-amine.
What is the SMILES notation for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]hept-6-en-1-amine?
The canonical SMILES for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]hept-6-en-1-amine is C=CCCCCCNCCc1nncn1C.
What is the InChIKey of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]hept-6-en-1-amine?
The InChIKey is FVCBUWIRLKTQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-3-4-5-6-7-9-13-10-8-12-15-14-11-16(12)2/h3,11,13H,1,4-10H2,2H3.
What are the key properties of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]hept-6-en-1-amine?
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]hept-6-en-1-amine has a molecular weight of 222.34 g/mol, XLogP of 1.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]hept-6-en-1-amine is sourced from PubChem (CID 107006834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).