4-[5-(4-aminobutyl)-1H-1,2,4-triazol-3-yl]-N-ethylpyridin-2-amine;trihydrochloride

C13H23Cl3N6 — CID 70526881

IUPAC4-[5-(4-aminobutyl)-1H-1,2,4-triazol-3-yl]-N-ethylpyridin-2-amine;trihydrochloride
SMILESCCNc1cc(-c2n[nH]c(CCCCN)n2)ccn1.Cl.Cl.Cl
InChIInChI=1S/C13H20N6.3ClH/c1-2-15-12-9-10(6-8-16-12)13-17-11(18-19-13)5-3-4-7-14;;;/h6,8-9H,2-5,7,14H2,1H3,(H,15,16)(H,17,18,19);3*1H
InChIKeyKYBARFWLXIAZDZ-UHFFFAOYSA-N
MW369.73 g/mol
LogP2.85
Rot. Bonds7

About 4-[5-(4-aminobutyl)-1H-1,2,4-triazol-3-yl]-N-ethylpyridin-2-amine;trihydrochloride

4-[5-(4-aminobutyl)-1H-1,2,4-triazol-3-yl]-N-ethylpyridin-2-amine;trihydrochloride (PubChem CID 70526881) has the molecular formula C13H23Cl3N6 and a molecular weight of 369.73 g/mol. Its IUPAC name is 4-[5-(4-aminobutyl)-1H-1,2,4-triazol-3-yl]-N-ethylpyridin-2-amine;trihydrochloride.

Molecular Properties

Compound Name4-[5-(4-aminobutyl)-1H-1,2,4-triazol-3-yl]-N-ethylpyridin-2-amine;trihydrochloride
PubChem CID70526881
Molecular FormulaC13H23Cl3N6
Molecular Weight369.73 g/mol
Exact Mass368.10
IUPAC Name4-[5-(4-aminobutyl)-1H-1,2,4-triazol-3-yl]-N-ethylpyridin-2-amine;trihydrochloride
SMILESCCNc1cc(-c2n[nH]c(CCCCN)n2)ccn1.Cl.Cl.Cl
InChIInChI=1S/C13H20N6.3ClH/c1-2-15-12-9-10(6-8-16-12)13-17-11(18-19-13)5-3-4-7-14;;;/h6,8-9H,2-5,7,14H2,1H3,(H,15,16)(H,17,18,19);3*1H
InChIKeyKYBARFWLXIAZDZ-UHFFFAOYSA-N
XLogP2.85
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569314
[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]methanamine
CID 114325427
5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole
CID 169210060
5-[3-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569333
5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569318
3-[3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 107923108
2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 61339107
2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 56773382
5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine
CID 107811826
3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole
CID 61338485
5-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569309
2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 107814436

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-aminobutyl)-1H-1,2,4-triazol-3-yl]-N-ethylpyridin-2-amine;trihydrochloride?
The IUPAC name of 4-[5-(4-aminobutyl)-1H-1,2,4-triazol-3-yl]-N-ethylpyridin-2-amine;trihydrochloride (CID 70526881) is 4-[5-(4-aminobutyl)-1H-1,2,4-triazol-3-yl]-N-ethylpyridin-2-amine;trihydrochloride.
What is the SMILES notation for 4-[5-(4-aminobutyl)-1H-1,2,4-triazol-3-yl]-N-ethylpyridin-2-amine;trihydrochloride?
The canonical SMILES for 4-[5-(4-aminobutyl)-1H-1,2,4-triazol-3-yl]-N-ethylpyridin-2-amine;trihydrochloride is CCNc1cc(-c2n[nH]c(CCCCN)n2)ccn1.Cl.Cl.Cl.
What is the InChIKey of 4-[5-(4-aminobutyl)-1H-1,2,4-triazol-3-yl]-N-ethylpyridin-2-amine;trihydrochloride?
The InChIKey is KYBARFWLXIAZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6.3ClH/c1-2-15-12-9-10(6-8-16-12)13-17-11(18-19-13)5-3-4-7-14;;;/h6,8-9H,2-5,7,14H2,1H3,(H,15,16)(H,17,18,19);3*1H.
What are the key properties of 4-[5-(4-aminobutyl)-1H-1,2,4-triazol-3-yl]-N-ethylpyridin-2-amine;trihydrochloride?
4-[5-(4-aminobutyl)-1H-1,2,4-triazol-3-yl]-N-ethylpyridin-2-amine;trihydrochloride has a molecular weight of 369.73 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-aminobutyl)-1H-1,2,4-triazol-3-yl]-N-ethylpyridin-2-amine;trihydrochloride is sourced from PubChem (CID 70526881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).