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

C14H28N5O5P — CID 10667300

IUPAC5-amino-1-(6-diethoxyphosphorylhexoxymethyl)triazole-4-carboxamide
SMILESCCOP(=O)(CCCCCCOCn1nnc(C(N)=O)c1N)OCC
InChIInChI=1S/C14H28N5O5P/c1-3-23-25(21,24-4-2)10-8-6-5-7-9-22-11-19-13(15)12(14(16)20)17-18-19/h3-11,15H2,1-2H3,(H2,16,20)
InChIKeyKOMFGEXMUYRBCL-UHFFFAOYSA-N
MW377.38 g/mol
LogP1.76
Rot. Bonds14

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

5-amino-1-(6-diethoxyphosphorylhexoxymethyl)triazole-4-carboxamide (PubChem CID 10667300) has the molecular formula C14H28N5O5P and a molecular weight of 377.38 g/mol. Its IUPAC name is 5-amino-1-(6-diethoxyphosphorylhexoxymethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(6-diethoxyphosphorylhexoxymethyl)triazole-4-carboxamide
PubChem CID10667300
Molecular FormulaC14H28N5O5P
Molecular Weight377.38 g/mol
Exact Mass377.18
IUPAC Name5-amino-1-(6-diethoxyphosphorylhexoxymethyl)triazole-4-carboxamide
SMILESCCOP(=O)(CCCCCCOCn1nnc(C(N)=O)c1N)OCC
InChIInChI=1S/C14H28N5O5P/c1-3-23-25(21,24-4-2)10-8-6-5-7-9-22-11-19-13(15)12(14(16)20)17-18-19/h3-11,15H2,1-2H3,(H2,16,20)
InChIKeyKOMFGEXMUYRBCL-UHFFFAOYSA-N
XLogP1.76
TPSA144.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(6-diethoxyphosphorylhexoxymethyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-(6-diethoxyphosphorylhexoxymethyl)triazole-4-carboxamide (CID 10667300) is 5-amino-1-(6-diethoxyphosphorylhexoxymethyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(6-diethoxyphosphorylhexoxymethyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(6-diethoxyphosphorylhexoxymethyl)triazole-4-carboxamide is CCOP(=O)(CCCCCCOCn1nnc(C(N)=O)c1N)OCC.
What is the InChIKey of 5-amino-1-(6-diethoxyphosphorylhexoxymethyl)triazole-4-carboxamide?
The InChIKey is KOMFGEXMUYRBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N5O5P/c1-3-23-25(21,24-4-2)10-8-6-5-7-9-22-11-19-13(15)12(14(16)20)17-18-19/h3-11,15H2,1-2H3,(H2,16,20).
What are the key properties of 5-amino-1-(6-diethoxyphosphorylhexoxymethyl)triazole-4-carboxamide?
5-amino-1-(6-diethoxyphosphorylhexoxymethyl)triazole-4-carboxamide has a molecular weight of 377.38 g/mol, XLogP of 1.76, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(6-diethoxyphosphorylhexoxymethyl)triazole-4-carboxamide is sourced from PubChem (CID 10667300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).