1-[3-[3-(dimethylamino)propylamino]propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide

C19H30N6O — CID 45281086

IUPAC1-[3-[3-(dimethylamino)propylamino]propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCNCCCN(C)C)n2)cc1C
InChIInChI=1S/C19H30N6O/c1-15-7-8-17(13-16(15)2)22-19(26)18-21-14-25(23-18)12-6-10-20-9-5-11-24(3)4/h7-8,13-14,20H,5-6,9-12H2,1-4H3,(H,22,26)
InChIKeyLXIOTECVKDFZIG-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.08
Rot. Bonds10

About 1-[3-[3-(dimethylamino)propylamino]propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide

1-[3-[3-(dimethylamino)propylamino]propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 45281086) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[3-[3-(dimethylamino)propylamino]propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[3-(dimethylamino)propylamino]propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID45281086
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name1-[3-[3-(dimethylamino)propylamino]propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCNCCCN(C)C)n2)cc1C
InChIInChI=1S/C19H30N6O/c1-15-7-8-17(13-16(15)2)22-19(26)18-21-14-25(23-18)12-6-10-20-9-5-11-24(3)4/h7-8,13-14,20H,5-6,9-12H2,1-4H3,(H,22,26)
InChIKeyLXIOTECVKDFZIG-UHFFFAOYSA-N
XLogP2.08
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[3-[3-(dimethylamino)propylamino]propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[3-[3-(dimethylamino)propylamino]propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide (CID 45281086) is 1-[3-[3-(dimethylamino)propylamino]propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[3-[3-(dimethylamino)propylamino]propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[3-[3-(dimethylamino)propylamino]propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)c2ncn(CCCNCCCN(C)C)n2)cc1C.
What is the InChIKey of 1-[3-[3-(dimethylamino)propylamino]propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is LXIOTECVKDFZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c1-15-7-8-17(13-16(15)2)22-19(26)18-21-14-25(23-18)12-6-10-20-9-5-11-24(3)4/h7-8,13-14,20H,5-6,9-12H2,1-4H3,(H,22,26).
What are the key properties of 1-[3-[3-(dimethylamino)propylamino]propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
1-[3-[3-(dimethylamino)propylamino]propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 358.49 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(dimethylamino)propylamino]propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 45281086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).