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

C13H26N4 — CID 55202476

IUPACN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]octan-1-amine
SMILESCCCCCCCCNCCc1nncn1C
InChIInChI=1S/C13H26N4/c1-3-4-5-6-7-8-10-14-11-9-13-16-15-12-17(13)2/h12,14H,3-11H2,1-2H3
InChIKeyDNRIMZNLXYTKLE-UHFFFAOYSA-N
MW238.38 g/mol
LogP2.31
Rot. Bonds10

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

N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]octan-1-amine (PubChem CID 55202476) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]octan-1-amine.

Molecular Properties

Compound NameN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]octan-1-amine
PubChem CID55202476
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC NameN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]octan-1-amine
SMILESCCCCCCCCNCCc1nncn1C
InChIInChI=1S/C13H26N4/c1-3-4-5-6-7-8-10-14-11-9-13-16-15-12-17(13)2/h12,14H,3-11H2,1-2H3
InChIKeyDNRIMZNLXYTKLE-UHFFFAOYSA-N
XLogP2.31
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]octan-1-amine?
The IUPAC name of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]octan-1-amine (CID 55202476) is N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]octan-1-amine.
What is the SMILES notation for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]octan-1-amine?
The canonical SMILES for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]octan-1-amine is CCCCCCCCNCCc1nncn1C.
What is the InChIKey of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]octan-1-amine?
The InChIKey is DNRIMZNLXYTKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-3-4-5-6-7-8-10-14-11-9-13-16-15-12-17(13)2/h12,14H,3-11H2,1-2H3.
What are the key properties of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]octan-1-amine?
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]octan-1-amine has a molecular weight of 238.38 g/mol, XLogP of 2.31, 10 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]octan-1-amine is sourced from PubChem (CID 55202476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).