8-[4-(acetyloxymethyl)triazol-1-yl]octylimino-ethenyl-oxidoazanium

C15H25N5O3 — CID 142548098

IUPAC8-[4-(acetyloxymethyl)triazol-1-yl]octylimino-ethenyl-oxidoazanium
SMILESC=C/[N+]([O-])=N/CCCCCCCCn1cc(COC(C)=O)nn1
InChIInChI=1S/C15H25N5O3/c1-3-20(22)16-10-8-6-4-5-7-9-11-19-12-15(17-18-19)13-23-14(2)21/h3,12H,1,4-11,13H2,2H3/b20-16-
InChIKeyKBHNWDOOVDPJLI-SILNSSARSA-N
MW323.40 g/mol
LogP2.79
Rot. Bonds12

About 8-[4-(acetyloxymethyl)triazol-1-yl]octylimino-ethenyl-oxidoazanium

8-[4-(acetyloxymethyl)triazol-1-yl]octylimino-ethenyl-oxidoazanium (PubChem CID 142548098) has the molecular formula C15H25N5O3 and a molecular weight of 323.40 g/mol. Its IUPAC name is 8-[4-(acetyloxymethyl)triazol-1-yl]octylimino-ethenyl-oxidoazanium.

Molecular Properties

Compound Name8-[4-(acetyloxymethyl)triazol-1-yl]octylimino-ethenyl-oxidoazanium
PubChem CID142548098
Molecular FormulaC15H25N5O3
Molecular Weight323.40 g/mol
Exact Mass323.20
IUPAC Name8-[4-(acetyloxymethyl)triazol-1-yl]octylimino-ethenyl-oxidoazanium
SMILESC=C/[N+]([O-])=N/CCCCCCCCn1cc(COC(C)=O)nn1
InChIInChI=1S/C15H25N5O3/c1-3-20(22)16-10-8-6-4-5-7-9-11-19-12-15(17-18-19)13-23-14(2)21/h3,12H,1,4-11,13H2,2H3/b20-16-
InChIKeyKBHNWDOOVDPJLI-SILNSSARSA-N
XLogP2.79
TPSA95.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate
CID 71503779
(1-methyltriazol-4-yl)methyl acetate
CID 89224817
2-(1-heptyltriazol-4-yl)acetic acid
CID 107461252
(2R)-2-[2-[4-(acetyloxymethyl)triazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid
CID 68986560
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-pentyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138737681
6-[4-(aminomethyl)triazol-1-yl]hexanoic acid
CID 132577398
2-[1-(3-aminopropyl)triazol-4-yl]acetic acid
CID 107461829
6-[4-(2-aminoethyl)triazol-1-yl]hexan-1-ol
CID 107706694
[1-(4-methoxyphenyl)triazol-4-yl]methyl acetate
CID 11413946
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid
CID 107461478
2-methyl-7-[4-(oxetan-3-yloxymethyl)triazol-1-yl]hept-1-en-3-one;2-methylprop-2-enoyl chloride;3-[4-(oxetan-3-yloxymethyl)triazol-1-yl]propan-1-amine
CID 161321620

Frequently Asked Questions

What is the IUPAC name of 8-[4-(acetyloxymethyl)triazol-1-yl]octylimino-ethenyl-oxidoazanium?
The IUPAC name of 8-[4-(acetyloxymethyl)triazol-1-yl]octylimino-ethenyl-oxidoazanium (CID 142548098) is 8-[4-(acetyloxymethyl)triazol-1-yl]octylimino-ethenyl-oxidoazanium.
What is the SMILES notation for 8-[4-(acetyloxymethyl)triazol-1-yl]octylimino-ethenyl-oxidoazanium?
The canonical SMILES for 8-[4-(acetyloxymethyl)triazol-1-yl]octylimino-ethenyl-oxidoazanium is C=C/[N+]([O-])=N/CCCCCCCCn1cc(COC(C)=O)nn1.
What is the InChIKey of 8-[4-(acetyloxymethyl)triazol-1-yl]octylimino-ethenyl-oxidoazanium?
The InChIKey is KBHNWDOOVDPJLI-SILNSSARSA-N. The full InChI is InChI=1S/C15H25N5O3/c1-3-20(22)16-10-8-6-4-5-7-9-11-19-12-15(17-18-19)13-23-14(2)21/h3,12H,1,4-11,13H2,2H3/b20-16-.
What are the key properties of 8-[4-(acetyloxymethyl)triazol-1-yl]octylimino-ethenyl-oxidoazanium?
8-[4-(acetyloxymethyl)triazol-1-yl]octylimino-ethenyl-oxidoazanium has a molecular weight of 323.40 g/mol, XLogP of 2.79, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(acetyloxymethyl)triazol-1-yl]octylimino-ethenyl-oxidoazanium is sourced from PubChem (CID 142548098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).