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

C13H26N4 — CID 103777665

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]octan-2-amine
SMILESCCCCCCC(C)NCc1nncn1CC
InChIInChI=1S/C13H26N4/c1-4-6-7-8-9-12(3)14-10-13-16-15-11-17(13)5-2/h11-12,14H,4-10H2,1-3H3
InChIKeyYHIOUMNKFMLQNV-UHFFFAOYSA-N
MW238.38 g/mol
LogP2.75
Rot. Bonds9

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

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]octan-2-amine (PubChem CID 103777665) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]octan-2-amine.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]octan-2-amine
PubChem CID103777665
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]octan-2-amine
SMILESCCCCCCC(C)NCc1nncn1CC
InChIInChI=1S/C13H26N4/c1-4-6-7-8-9-12(3)14-10-13-16-15-11-17(13)5-2/h11-12,14H,4-10H2,1-3H3
InChIKeyYHIOUMNKFMLQNV-UHFFFAOYSA-N
XLogP2.75
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]octan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-phenylhexan-1-amine
CID 103777679
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-4-methylpentan-2-amine
CID 113260218
N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]hexan-2-amine
CID 115889963
N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 62694664
1-cyclopropyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 115769824
(2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluorophenyl)propan-2-amine
CID 97230173
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-nonylguanidine;hydroiodide
CID 111386112
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]heptan-2-amine
CID 61464621
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 103777568
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204723
1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propan-2-ol
CID 106302438
methyl 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methylbutanoate
CID 106302747

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]octan-2-amine?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]octan-2-amine (CID 103777665) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]octan-2-amine.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]octan-2-amine?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]octan-2-amine is CCCCCCC(C)NCc1nncn1CC.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]octan-2-amine?
The InChIKey is YHIOUMNKFMLQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-4-6-7-8-9-12(3)14-10-13-16-15-11-17(13)5-2/h11-12,14H,4-10H2,1-3H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]octan-2-amine?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]octan-2-amine has a molecular weight of 238.38 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]octan-2-amine is sourced from PubChem (CID 103777665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).