propyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate

C10H21N6O3P — CID 3060874

IUPACpropyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate
SMILESCCCOC(=O)c1nc(N)n(P(=O)(N(C)C)N(C)C)n1
InChIInChI=1S/C10H21N6O3P/c1-6-7-19-9(17)8-12-10(11)16(13-8)20(18,14(2)3)15(4)5/h6-7H2,1-5H3,(H2,11,12,13)
InChIKeyHVRLLHWOMFXADV-UHFFFAOYSA-N
MW304.29 g/mol
LogP0.51
Rot. Bonds6

About propyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate

propyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate (PubChem CID 3060874) has the molecular formula C10H21N6O3P and a molecular weight of 304.29 g/mol. Its IUPAC name is propyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate
PubChem CID3060874
Molecular FormulaC10H21N6O3P
Molecular Weight304.29 g/mol
Exact Mass304.14
IUPAC Namepropyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate
SMILESCCCOC(=O)c1nc(N)n(P(=O)(N(C)C)N(C)C)n1
InChIInChI=1S/C10H21N6O3P/c1-6-7-19-9(17)8-12-10(11)16(13-8)20(18,14(2)3)15(4)5/h6-7H2,1-5H3,(H2,11,12,13)
InChIKeyHVRLLHWOMFXADV-UHFFFAOYSA-N
XLogP0.51
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of propyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate (CID 3060874) is propyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for propyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for propyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate is CCCOC(=O)c1nc(N)n(P(=O)(N(C)C)N(C)C)n1.
What is the InChIKey of propyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate?
The InChIKey is HVRLLHWOMFXADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N6O3P/c1-6-7-19-9(17)8-12-10(11)16(13-8)20(18,14(2)3)15(4)5/h6-7H2,1-5H3,(H2,11,12,13).
What are the key properties of propyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate?
propyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate has a molecular weight of 304.29 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 3060874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).