5-amino-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide

C13H26N5O4P — CID 10521576

IUPAC5-amino-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide
SMILESCCOP(=O)(CCCCCCn1nnc(C(N)=O)c1N)OCC
InChIInChI=1S/C13H26N5O4P/c1-3-21-23(20,22-4-2)10-8-6-5-7-9-18-12(14)11(13(15)19)16-17-18/h3-10,14H2,1-2H3,(H2,15,19)
InChIKeyUXPDYGUCBZPYFF-UHFFFAOYSA-N
MW347.36 g/mol
LogP1.79
Rot. Bonds12

About 5-amino-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide

5-amino-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide (PubChem CID 10521576) has the molecular formula C13H26N5O4P and a molecular weight of 347.36 g/mol. Its IUPAC name is 5-amino-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide
PubChem CID10521576
Molecular FormulaC13H26N5O4P
Molecular Weight347.36 g/mol
Exact Mass347.17
IUPAC Name5-amino-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide
SMILESCCOP(=O)(CCCCCCn1nnc(C(N)=O)c1N)OCC
InChIInChI=1S/C13H26N5O4P/c1-3-21-23(20,22-4-2)10-8-6-5-7-9-18-12(14)11(13(15)19)16-17-18/h3-10,14H2,1-2H3,(H2,15,19)
InChIKeyUXPDYGUCBZPYFF-UHFFFAOYSA-N
XLogP1.79
TPSA135.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-(5-diethoxyphosphorylpentoxymethyl)triazole-4-carboxamide
CID 10737414
1-(2-diethoxyphosphorylethyl)triazole-4,5-dicarboxamide
CID 75593386
5-amino-1-(3-diethoxyphosphoryl-2-hydroxypropyl)triazole-4-carboxamide
CID 53348822
5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentyl)triazole-4-carboxamide
CID 10720071
5-amino-1-pentyltriazole-4-carboxylic acid
CID 129451116
5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid
CID 135528661
8-diethoxyphosphoryloctan-1-ol
CID 10515886
1-diethoxyphosphoryldecane
CID 2773697
13-diethoxyphosphoryltridecanoic acid
CID 87637864
11-diethoxyphosphorylundecanoic acid
CID 45158998
ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate
CID 103111223
ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate
CID 94945292

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide (CID 10521576) is 5-amino-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide is CCOP(=O)(CCCCCCn1nnc(C(N)=O)c1N)OCC.
What is the InChIKey of 5-amino-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide?
The InChIKey is UXPDYGUCBZPYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N5O4P/c1-3-21-23(20,22-4-2)10-8-6-5-7-9-18-12(14)11(13(15)19)16-17-18/h3-10,14H2,1-2H3,(H2,15,19).
What are the key properties of 5-amino-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide?
5-amino-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide has a molecular weight of 347.36 g/mol, XLogP of 1.79, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide is sourced from PubChem (CID 10521576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).