5-N-tetradecyl-1H-1,2,4-triazol-4-ium-4,5-diamine chloride

C16H34ClN5 — CID 139049319

IUPAC5-N-tetradecyl-1H-1,2,4-triazol-4-ium-4,5-diamine chloride
SMILESCCCCCCCCCCCCCCNc1[nH]nc[n+]1N.[Cl-]
InChIInChI=1S/C16H33N5.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-16-20-19-15-21(16)17;/h15H,2-14,17H2,1H3,(H,18,20);1H
InChIKeyZFRNHEMHMXJKFG-UHFFFAOYSA-N
MW331.94 g/mol
LogP0.53
Rot. Bonds14

About 5-N-tetradecyl-1H-1,2,4-triazol-4-ium-4,5-diamine chloride

5-N-tetradecyl-1H-1,2,4-triazol-4-ium-4,5-diamine chloride (PubChem CID 139049319) has the molecular formula C16H34ClN5 and a molecular weight of 331.94 g/mol. Its IUPAC name is 5-N-tetradecyl-1H-1,2,4-triazol-4-ium-4,5-diamine chloride.

Molecular Properties

Compound Name5-N-tetradecyl-1H-1,2,4-triazol-4-ium-4,5-diamine chloride
PubChem CID139049319
Molecular FormulaC16H34ClN5
Molecular Weight331.94 g/mol
Exact Mass331.25
IUPAC Name5-N-tetradecyl-1H-1,2,4-triazol-4-ium-4,5-diamine chloride
SMILESCCCCCCCCCCCCCCNc1[nH]nc[n+]1N.[Cl-]
InChIInChI=1S/C16H33N5.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-16-20-19-15-21(16)17;/h15H,2-14,17H2,1H3,(H,18,20);1H
InChIKeyZFRNHEMHMXJKFG-UHFFFAOYSA-N
XLogP0.53
TPSA70.61 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.94
LogP ≤ 50.53
H-Bond Donors ≤ 53
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

3-N-octyl-1H-1,2,4-triazole-3,5-diamine
CID 21858051
N-propyl-1H-1,2,4-triazol-5-amine;hydrochloride
CID 17934834
methyl(trioctyl)azanium;1H-1,2,4-triazole
CID 23469730
N-pentyl-1H-1,2,4-triazol-5-amine
CID 68541108
N-cyclohexyl-1H-1,2,4-triazol-5-amine
CID 129910635
N-dodecyldodecan-1-amine;1-methyl-1,2,4-triazole
CID 130421560
1-methyl-1,2,4-triazole;N-octyloctan-1-amine
CID 130421563
N-decyldecan-1-amine;1-methyl-1,2,4-triazole
CID 130421565
1-methyl-1,2,4-triazole;N-tridecyltridecan-1-amine
CID 130421568
N-heptan-2-yl-1H-1,2,4-triazol-5-amine
CID 130433560
N-hexan-3-yl-1H-1,2,4-triazol-5-amine
CID 138502587
N-hexyl-1H-1,2,4-triazol-5-amine
CID 152634287

Frequently Asked Questions

What is the IUPAC name of 5-N-tetradecyl-1H-1,2,4-triazol-4-ium-4,5-diamine chloride?
The IUPAC name of 5-N-tetradecyl-1H-1,2,4-triazol-4-ium-4,5-diamine chloride (CID 139049319) is 5-N-tetradecyl-1H-1,2,4-triazol-4-ium-4,5-diamine chloride.
What is the SMILES notation for 5-N-tetradecyl-1H-1,2,4-triazol-4-ium-4,5-diamine chloride?
The canonical SMILES for 5-N-tetradecyl-1H-1,2,4-triazol-4-ium-4,5-diamine chloride is CCCCCCCCCCCCCCNc1[nH]nc[n+]1N.[Cl-].
What is the InChIKey of 5-N-tetradecyl-1H-1,2,4-triazol-4-ium-4,5-diamine chloride?
The InChIKey is ZFRNHEMHMXJKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-16-20-19-15-21(16)17;/h15H,2-14,17H2,1H3,(H,18,20);1H.
What are the key properties of 5-N-tetradecyl-1H-1,2,4-triazol-4-ium-4,5-diamine chloride?
5-N-tetradecyl-1H-1,2,4-triazol-4-ium-4,5-diamine chloride has a molecular weight of 331.94 g/mol, XLogP of 0.53, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tetradecyl-1H-1,2,4-triazol-4-ium-4,5-diamine chloride is sourced from PubChem (CID 139049319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).