5-amino-1-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide

C12H24N5O5P — CID 10783981

IUPAC5-amino-1-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide
SMILESCCOP(=O)(CCCCOCn1nnc(C(N)=O)c1N)OCC
InChIInChI=1S/C12H24N5O5P/c1-3-21-23(19,22-4-2)8-6-5-7-20-9-17-11(13)10(12(14)18)15-16-17/h3-9,13H2,1-2H3,(H2,14,18)
InChIKeyFDYOUNQWKDRSMY-UHFFFAOYSA-N
MW349.33 g/mol
LogP0.98
Rot. Bonds12

About 5-amino-1-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide

5-amino-1-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide (PubChem CID 10783981) has the molecular formula C12H24N5O5P and a molecular weight of 349.33 g/mol. Its IUPAC name is 5-amino-1-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide
PubChem CID10783981
Molecular FormulaC12H24N5O5P
Molecular Weight349.33 g/mol
Exact Mass349.15
IUPAC Name5-amino-1-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide
SMILESCCOP(=O)(CCCCOCn1nnc(C(N)=O)c1N)OCC
InChIInChI=1S/C12H24N5O5P/c1-3-21-23(19,22-4-2)8-6-5-7-20-9-17-11(13)10(12(14)18)15-16-17/h3-9,13H2,1-2H3,(H2,14,18)
InChIKeyFDYOUNQWKDRSMY-UHFFFAOYSA-N
XLogP0.98
TPSA144.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 50.98
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-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide (CID 10783981) is 5-amino-1-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide is CCOP(=O)(CCCCOCn1nnc(C(N)=O)c1N)OCC.
What is the InChIKey of 5-amino-1-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide?
The InChIKey is FDYOUNQWKDRSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N5O5P/c1-3-21-23(19,22-4-2)8-6-5-7-20-9-17-11(13)10(12(14)18)15-16-17/h3-9,13H2,1-2H3,(H2,14,18).
What are the key properties of 5-amino-1-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide?
5-amino-1-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide has a molecular weight of 349.33 g/mol, XLogP of 0.98, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide is sourced from PubChem (CID 10783981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).