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

C13H26N5O5P — CID 10737414

IUPAC5-amino-1-(5-diethoxyphosphorylpentoxymethyl)triazole-4-carboxamide
SMILESCCOP(=O)(CCCCCOCn1nnc(C(N)=O)c1N)OCC
InChIInChI=1S/C13H26N5O5P/c1-3-22-24(20,23-4-2)9-7-5-6-8-21-10-18-12(14)11(13(15)19)16-17-18/h3-10,14H2,1-2H3,(H2,15,19)
InChIKeyBWQWOSIBQBAHDV-UHFFFAOYSA-N
MW363.36 g/mol
LogP1.37
Rot. Bonds13

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

5-amino-1-(5-diethoxyphosphorylpentoxymethyl)triazole-4-carboxamide (PubChem CID 10737414) has the molecular formula C13H26N5O5P and a molecular weight of 363.36 g/mol. Its IUPAC name is 5-amino-1-(5-diethoxyphosphorylpentoxymethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(5-diethoxyphosphorylpentoxymethyl)triazole-4-carboxamide
PubChem CID10737414
Molecular FormulaC13H26N5O5P
Molecular Weight363.36 g/mol
Exact Mass363.17
IUPAC Name5-amino-1-(5-diethoxyphosphorylpentoxymethyl)triazole-4-carboxamide
SMILESCCOP(=O)(CCCCCOCn1nnc(C(N)=O)c1N)OCC
InChIInChI=1S/C13H26N5O5P/c1-3-22-24(20,23-4-2)9-7-5-6-8-21-10-18-12(14)11(13(15)19)16-17-18/h3-10,14H2,1-2H3,(H2,15,19)
InChIKeyBWQWOSIBQBAHDV-UHFFFAOYSA-N
XLogP1.37
TPSA144.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 51.37
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-(5-diethoxyphosphorylpentoxymethyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-(5-diethoxyphosphorylpentoxymethyl)triazole-4-carboxamide (CID 10737414) is 5-amino-1-(5-diethoxyphosphorylpentoxymethyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(5-diethoxyphosphorylpentoxymethyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(5-diethoxyphosphorylpentoxymethyl)triazole-4-carboxamide is CCOP(=O)(CCCCCOCn1nnc(C(N)=O)c1N)OCC.
What is the InChIKey of 5-amino-1-(5-diethoxyphosphorylpentoxymethyl)triazole-4-carboxamide?
The InChIKey is BWQWOSIBQBAHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N5O5P/c1-3-22-24(20,23-4-2)9-7-5-6-8-21-10-18-12(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-(5-diethoxyphosphorylpentoxymethyl)triazole-4-carboxamide?
5-amino-1-(5-diethoxyphosphorylpentoxymethyl)triazole-4-carboxamide has a molecular weight of 363.36 g/mol, XLogP of 1.37, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(5-diethoxyphosphorylpentoxymethyl)triazole-4-carboxamide is sourced from PubChem (CID 10737414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).