4-amino-N-[3-(dimethylamino)propyl]-3-methyl-5-oxo-1,2,4-triazole-1-carboxamide

C9H18N6O2 — CID 14405275

IUPAC4-amino-N-[3-(dimethylamino)propyl]-3-methyl-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCc1nn(C(=O)NCCCN(C)C)c(=O)n1N
InChIInChI=1S/C9H18N6O2/c1-7-12-15(9(17)14(7)10)8(16)11-5-4-6-13(2)3/h4-6,10H2,1-3H3,(H,11,16)
InChIKeyJPVAWPFYBYGMLC-UHFFFAOYSA-N
MW242.28 g/mol
LogP-1.42
Rot. Bonds4

About 4-amino-N-[3-(dimethylamino)propyl]-3-methyl-5-oxo-1,2,4-triazole-1-carboxamide

4-amino-N-[3-(dimethylamino)propyl]-3-methyl-5-oxo-1,2,4-triazole-1-carboxamide (PubChem CID 14405275) has the molecular formula C9H18N6O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-amino-N-[3-(dimethylamino)propyl]-3-methyl-5-oxo-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-(dimethylamino)propyl]-3-methyl-5-oxo-1,2,4-triazole-1-carboxamide
PubChem CID14405275
Molecular FormulaC9H18N6O2
Molecular Weight242.28 g/mol
Exact Mass242.15
IUPAC Name4-amino-N-[3-(dimethylamino)propyl]-3-methyl-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCc1nn(C(=O)NCCCN(C)C)c(=O)n1N
InChIInChI=1S/C9H18N6O2/c1-7-12-15(9(17)14(7)10)8(16)11-5-4-6-13(2)3/h4-6,10H2,1-3H3,(H,11,16)
InChIKeyJPVAWPFYBYGMLC-UHFFFAOYSA-N
XLogP-1.42
TPSA98.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-(dimethylamino)propyl]-3-methyl-5-oxo-1,2,4-triazole-1-carboxamide?
The IUPAC name of 4-amino-N-[3-(dimethylamino)propyl]-3-methyl-5-oxo-1,2,4-triazole-1-carboxamide (CID 14405275) is 4-amino-N-[3-(dimethylamino)propyl]-3-methyl-5-oxo-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 4-amino-N-[3-(dimethylamino)propyl]-3-methyl-5-oxo-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 4-amino-N-[3-(dimethylamino)propyl]-3-methyl-5-oxo-1,2,4-triazole-1-carboxamide is Cc1nn(C(=O)NCCCN(C)C)c(=O)n1N.
What is the InChIKey of 4-amino-N-[3-(dimethylamino)propyl]-3-methyl-5-oxo-1,2,4-triazole-1-carboxamide?
The InChIKey is JPVAWPFYBYGMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6O2/c1-7-12-15(9(17)14(7)10)8(16)11-5-4-6-13(2)3/h4-6,10H2,1-3H3,(H,11,16).
What are the key properties of 4-amino-N-[3-(dimethylamino)propyl]-3-methyl-5-oxo-1,2,4-triazole-1-carboxamide?
4-amino-N-[3-(dimethylamino)propyl]-3-methyl-5-oxo-1,2,4-triazole-1-carboxamide has a molecular weight of 242.28 g/mol, XLogP of -1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-(dimethylamino)propyl]-3-methyl-5-oxo-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 14405275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).