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

C9H19N6O3P — CID 3060872

IUPACethyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(N)n(P(=O)(N(C)C)N(C)C)n1
InChIInChI=1S/C9H19N6O3P/c1-6-18-8(16)7-11-9(10)15(12-7)19(17,13(2)3)14(4)5/h6H2,1-5H3,(H2,10,11,12)
InChIKeyOBIMULOFPGFSBH-UHFFFAOYSA-N
MW290.26 g/mol
LogP0.12
Rot. Bonds5

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

ethyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate (PubChem CID 3060872) has the molecular formula C9H19N6O3P and a molecular weight of 290.26 g/mol. Its IUPAC name is ethyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate
PubChem CID3060872
Molecular FormulaC9H19N6O3P
Molecular Weight290.26 g/mol
Exact Mass290.13
IUPAC Nameethyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(N)n(P(=O)(N(C)C)N(C)C)n1
InChIInChI=1S/C9H19N6O3P/c1-6-18-8(16)7-11-9(10)15(12-7)19(17,13(2)3)14(4)5/h6H2,1-5H3,(H2,10,11,12)
InChIKeyOBIMULOFPGFSBH-UHFFFAOYSA-N
XLogP0.12
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1H-1,2,4-Triazole-3-carboxylic acid, 5-amino-1-(N,N,N',N'-tetramethyldiaminophosphinyl), pentyl ester
CID 3060873
methyl 5-amino-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 16754334
1H-1,2,4-Triazole-3-carboxylic acid, 5-amino-1-(N,N,N',N'-tetramethyldiaminophosphinyl), propyl ester
CID 3060874
ethyl 5-dimethylamino-4-methyl-4H-1,2,4-triazol-3-yl-carboxylate
CID 14772861
Methyl 5-amino-4-methyl-1,2,4-triazole-3-carboxylate
CID 20439414
ethyl 4,5-diamino-4H-1,2,4-triazole-3-carboxylate
CID 80491374
Ethyl 4-(dimethylamino)-5-methyl-1,2,4-triazole-3-carboxylate
CID 83232671
ethyl 5-amino-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 104605787
Ethyl 4-methyl-5-(methylamino)-1,2,4-triazole-3-carboxylate
CID 112597615
Ethyl 4-ethyl-5-(ethylamino)-1,2,4-triazole-3-carboxylate
CID 112597645
Ethyl 5-amino-4-methyl-1,2,4-triazole-3-carboxylate
CID 130662918

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate (CID 3060872) is ethyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(N)n(P(=O)(N(C)C)N(C)C)n1.
What is the InChIKey of ethyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate?
The InChIKey is OBIMULOFPGFSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N6O3P/c1-6-18-8(16)7-11-9(10)15(12-7)19(17,13(2)3)14(4)5/h6H2,1-5H3,(H2,10,11,12).
What are the key properties of ethyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate?
ethyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate has a molecular weight of 290.26 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 3060872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).