1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylheptan-2-amine

C12H24N4 — CID 105002201

IUPAC1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylheptan-2-amine
SMILESCCCCCC(Cc1ncnn1CC)NC
InChIInChI=1S/C12H24N4/c1-4-6-7-8-11(13-3)9-12-14-10-15-16(12)5-2/h10-11,13H,4-9H2,1-3H3
InChIKeyYBTKXOXMIOAEQX-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.01
Rot. Bonds8

About 1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylheptan-2-amine

1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylheptan-2-amine (PubChem CID 105002201) has the molecular formula C12H24N4 and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylheptan-2-amine.

Molecular Properties

Compound Name1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylheptan-2-amine
PubChem CID105002201
Molecular FormulaC12H24N4
Molecular Weight224.35 g/mol
Exact Mass224.20
IUPAC Name1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylheptan-2-amine
SMILESCCCCCC(Cc1ncnn1CC)NC
InChIInChI=1S/C12H24N4/c1-4-6-7-8-11(13-3)9-12-14-10-15-16(12)5-2/h10-11,13H,4-9H2,1-3H3
InChIKeyYBTKXOXMIOAEQX-UHFFFAOYSA-N
XLogP2.01
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-ylhydrazine
CID 105245744
1-(2-ethyl-1,2,4-triazol-3-yl)octan-2-amine
CID 105002075
1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylpent-4-en-2-amine
CID 116660609
N-propyl-1-(2-propyl-1,2,4-triazol-3-yl)nonan-2-amine
CID 105003076
1-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105161839
[1-(2-ethyl-1,2,4-triazol-3-yl)-5-methoxypentan-2-yl]hydrazine
CID 105225076
[5-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)pentan-2-yl]hydrazine
CID 105318513
N-propan-2-yl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-amine
CID 79411663
[1-(2-ethyl-1,2,4-triazol-3-yl)-4-propoxybutan-2-yl]hydrazine
CID 105318515
[1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylsulfanylpropan-2-yl]hydrazine
CID 105225793
1-(2-ethyl-5-methylpyrazol-3-yl)-N-methylundecan-2-amine
CID 105002717
3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 115346632

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylheptan-2-amine?
The IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylheptan-2-amine (CID 105002201) is 1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylheptan-2-amine.
What is the SMILES notation for 1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylheptan-2-amine?
The canonical SMILES for 1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylheptan-2-amine is CCCCCC(Cc1ncnn1CC)NC.
What is the InChIKey of 1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylheptan-2-amine?
The InChIKey is YBTKXOXMIOAEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4/c1-4-6-7-8-11(13-3)9-12-14-10-15-16(12)5-2/h10-11,13H,4-9H2,1-3H3.
What are the key properties of 1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylheptan-2-amine?
1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylheptan-2-amine has a molecular weight of 224.35 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylheptan-2-amine is sourced from PubChem (CID 105002201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).