1-octyl-1,2,4-triazol-4-ium-4-amine

C10H21N4+ — CID 102465882

IUPAC1-octyl-1,2,4-triazol-4-ium-4-amine
SMILESCCCCCCCCn1c[n+](N)cn1
InChIInChI=1S/C10H21N4/c1-2-3-4-5-6-7-8-14-10-13(11)9-12-14/h9-10H,2-8,11H2,1H3/q+1
InChIKeyUUJFZIAQNHWEJQ-UHFFFAOYSA-N
MW197.31 g/mol
LogP1.24
Rot. Bonds7

About 1-octyl-1,2,4-triazol-4-ium-4-amine

1-octyl-1,2,4-triazol-4-ium-4-amine (PubChem CID 102465882) has the molecular formula C10H21N4+ and a molecular weight of 197.31 g/mol. Its IUPAC name is 1-octyl-1,2,4-triazol-4-ium-4-amine.

Molecular Properties

Compound Name1-octyl-1,2,4-triazol-4-ium-4-amine
PubChem CID102465882
Molecular FormulaC10H21N4+
Molecular Weight197.31 g/mol
Exact Mass197.18
IUPAC Name1-octyl-1,2,4-triazol-4-ium-4-amine
SMILESCCCCCCCCn1c[n+](N)cn1
InChIInChI=1S/C10H21N4/c1-2-3-4-5-6-7-8-14-10-13(11)9-12-14/h9-10H,2-8,11H2,1H3/q+1
InChIKeyUUJFZIAQNHWEJQ-UHFFFAOYSA-N
XLogP1.24
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromoethyl)-1,2,4-triazol-4-ium-4-amine
CID 139127713
3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol
CID 102355305
4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride
CID 146109962
5-deuterio-1-octyltriazole
CID 162351555
1,3-di(tetradecyl)triazol-1-ium
CID 102367547
N-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide
CID 574178
1-hexyl-1,2,4-triazol-3-amine
CID 60910939
1-octyl-1,2,4-triazol-3-amine
CID 60911063
1-pentylpyrazole;propane
CID 156859541
1-decylpyrazole-4-sulfonamide
CID 81340467
bis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 10908041
4-[(3-methylphenyl)methyl]-1-pentyl-1,2,4-triazol-4-ium chloride
CID 146109968

Frequently Asked Questions

What is the IUPAC name of 1-octyl-1,2,4-triazol-4-ium-4-amine?
The IUPAC name of 1-octyl-1,2,4-triazol-4-ium-4-amine (CID 102465882) is 1-octyl-1,2,4-triazol-4-ium-4-amine.
What is the SMILES notation for 1-octyl-1,2,4-triazol-4-ium-4-amine?
The canonical SMILES for 1-octyl-1,2,4-triazol-4-ium-4-amine is CCCCCCCCn1c[n+](N)cn1.
What is the InChIKey of 1-octyl-1,2,4-triazol-4-ium-4-amine?
The InChIKey is UUJFZIAQNHWEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N4/c1-2-3-4-5-6-7-8-14-10-13(11)9-12-14/h9-10H,2-8,11H2,1H3/q+1.
What are the key properties of 1-octyl-1,2,4-triazol-4-ium-4-amine?
1-octyl-1,2,4-triazol-4-ium-4-amine has a molecular weight of 197.31 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-1,2,4-triazol-4-ium-4-amine is sourced from PubChem (CID 102465882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).