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

C12H25N6O3P — CID 3060873

IUPACpentyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate
SMILESCCCCCOC(=O)c1nc(N)n(P(=O)(N(C)C)N(C)C)n1
InChIInChI=1S/C12H25N6O3P/c1-6-7-8-9-21-11(19)10-14-12(13)18(15-10)22(20,16(2)3)17(4)5/h6-9H2,1-5H3,(H2,13,14,15)
InChIKeyPYMRHBABEHQYTP-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.29
Rot. Bonds8

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

pentyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate (PubChem CID 3060873) has the molecular formula C12H25N6O3P and a molecular weight of 332.35 g/mol. Its IUPAC name is pentyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namepentyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate
PubChem CID3060873
Molecular FormulaC12H25N6O3P
Molecular Weight332.35 g/mol
Exact Mass332.17
IUPAC Namepentyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate
SMILESCCCCCOC(=O)c1nc(N)n(P(=O)(N(C)C)N(C)C)n1
InChIInChI=1S/C12H25N6O3P/c1-6-7-8-9-21-11(19)10-14-12(13)18(15-10)22(20,16(2)3)17(4)5/h6-9H2,1-5H3,(H2,13,14,15)
InChIKeyPYMRHBABEHQYTP-UHFFFAOYSA-N
XLogP1.29
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 pentyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of pentyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate (CID 3060873) is pentyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for pentyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for pentyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate is CCCCCOC(=O)c1nc(N)n(P(=O)(N(C)C)N(C)C)n1.
What is the InChIKey of pentyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate?
The InChIKey is PYMRHBABEHQYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N6O3P/c1-6-7-8-9-21-11(19)10-14-12(13)18(15-10)22(20,16(2)3)17(4)5/h6-9H2,1-5H3,(H2,13,14,15).
What are the key properties of pentyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate?
pentyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate has a molecular weight of 332.35 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 5-amino-1-[bis(dimethylamino)phosphoryl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 3060873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).