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

C21H30N6O2 — CID 45281077

IUPACN-(3,4-dimethylphenyl)-1-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCNCCCN3CCCC3=O)n2)cc1C
InChIInChI=1S/C21H30N6O2/c1-16-7-8-18(14-17(16)2)24-21(29)20-23-15-27(25-20)13-5-10-22-9-4-12-26-11-3-6-19(26)28/h7-8,14-15,22H,3-6,9-13H2,1-2H3,(H,24,29)
InChIKeyGTMZNNGQACWABM-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.14
Rot. Bonds10

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

N-(3,4-dimethylphenyl)-1-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-1,2,4-triazole-3-carboxamide (PubChem CID 45281077) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-1,2,4-triazole-3-carboxamide
PubChem CID45281077
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC NameN-(3,4-dimethylphenyl)-1-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCNCCCN3CCCC3=O)n2)cc1C
InChIInChI=1S/C21H30N6O2/c1-16-7-8-18(14-17(16)2)24-21(29)20-23-15-27(25-20)13-5-10-22-9-4-12-26-11-3-6-19(26)28/h7-8,14-15,22H,3-6,9-13H2,1-2H3,(H,24,29)
InChIKeyGTMZNNGQACWABM-UHFFFAOYSA-N
XLogP2.14
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.14
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 N-(3,4-dimethylphenyl)-1-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-1,2,4-triazole-3-carboxamide (CID 45281077) is N-(3,4-dimethylphenyl)-1-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)c2ncn(CCCNCCCN3CCCC3=O)n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is GTMZNNGQACWABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-16-7-8-18(14-17(16)2)24-21(29)20-23-15-27(25-20)13-5-10-22-9-4-12-26-11-3-6-19(26)28/h7-8,14-15,22H,3-6,9-13H2,1-2H3,(H,24,29).
What are the key properties of N-(3,4-dimethylphenyl)-1-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-1,2,4-triazole-3-carboxamide?
N-(3,4-dimethylphenyl)-1-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 45281077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).