5-amino-1-(3-diethoxyphosphoryl-2-hydroxypropyl)triazole-4-carboxamide

C10H20N5O5P — CID 53348822

IUPAC5-amino-1-(3-diethoxyphosphoryl-2-hydroxypropyl)triazole-4-carboxamide
SMILESCCOP(=O)(CC(O)Cn1nnc(C(N)=O)c1N)OCC
InChIInChI=1S/C10H20N5O5P/c1-3-19-21(18,20-4-2)6-7(16)5-15-9(11)8(10(12)17)13-14-15/h7,16H,3-6,11H2,1-2H3,(H2,12,17)
InChIKeyVDNLMVCNPKBZSC-UHFFFAOYSA-N
MW321.27 g/mol
LogP-0.41
Rot. Bonds9

About 5-amino-1-(3-diethoxyphosphoryl-2-hydroxypropyl)triazole-4-carboxamide

5-amino-1-(3-diethoxyphosphoryl-2-hydroxypropyl)triazole-4-carboxamide (PubChem CID 53348822) has the molecular formula C10H20N5O5P and a molecular weight of 321.27 g/mol. Its IUPAC name is 5-amino-1-(3-diethoxyphosphoryl-2-hydroxypropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(3-diethoxyphosphoryl-2-hydroxypropyl)triazole-4-carboxamide
PubChem CID53348822
Molecular FormulaC10H20N5O5P
Molecular Weight321.27 g/mol
Exact Mass321.12
IUPAC Name5-amino-1-(3-diethoxyphosphoryl-2-hydroxypropyl)triazole-4-carboxamide
SMILESCCOP(=O)(CC(O)Cn1nnc(C(N)=O)c1N)OCC
InChIInChI=1S/C10H20N5O5P/c1-3-19-21(18,20-4-2)6-7(16)5-15-9(11)8(10(12)17)13-14-15/h7,16H,3-6,11H2,1-2H3,(H2,12,17)
InChIKeyVDNLMVCNPKBZSC-UHFFFAOYSA-N
XLogP-0.41
TPSA155.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-1-methyl-ethoxy]methylphosphonic acid
CID 135400980
[(1R)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-1-methyl-ethoxy]methylphosphonic acid
CID 135480697
2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethyl-ethoxy-phosphinic acid
CID 135483760
5-amino-1-[(2R)-3-diethoxyphosphoryl-2-hydroxypropyl]triazole-4-carboxamide
CID 135025067
5-Amino-1-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]triazole-4-carboxamide
CID 44512736
5-amino-3-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135503747
1-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yloxymethylphosphonic acid
CID 135702995
5-Amino-1-(6-diethoxyphosphorylhexyl)triazole-4-carboxamide
CID 10521576
5-Amino-1-(6-diethoxyphosphorylhexoxymethyl)triazole-4-carboxamide
CID 10667300
5-Amino-1-(5-diethoxyphosphorylpentyl)triazole-4-carboxamide
CID 10711685
5-Amino-1-(5-diethoxyphosphorylpentoxymethyl)triazole-4-carboxamide
CID 10737414
5-Amino-1-(4-diethoxyphosphorylbutoxymethyl)triazole-4-carboxamide
CID 10783981

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3-diethoxyphosphoryl-2-hydroxypropyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-(3-diethoxyphosphoryl-2-hydroxypropyl)triazole-4-carboxamide (CID 53348822) is 5-amino-1-(3-diethoxyphosphoryl-2-hydroxypropyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(3-diethoxyphosphoryl-2-hydroxypropyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(3-diethoxyphosphoryl-2-hydroxypropyl)triazole-4-carboxamide is CCOP(=O)(CC(O)Cn1nnc(C(N)=O)c1N)OCC.
What is the InChIKey of 5-amino-1-(3-diethoxyphosphoryl-2-hydroxypropyl)triazole-4-carboxamide?
The InChIKey is VDNLMVCNPKBZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N5O5P/c1-3-19-21(18,20-4-2)6-7(16)5-15-9(11)8(10(12)17)13-14-15/h7,16H,3-6,11H2,1-2H3,(H2,12,17).
What are the key properties of 5-amino-1-(3-diethoxyphosphoryl-2-hydroxypropyl)triazole-4-carboxamide?
5-amino-1-(3-diethoxyphosphoryl-2-hydroxypropyl)triazole-4-carboxamide has a molecular weight of 321.27 g/mol, XLogP of -0.41, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3-diethoxyphosphoryl-2-hydroxypropyl)triazole-4-carboxamide is sourced from PubChem (CID 53348822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).