N-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide

C21H30N6O2 — CID 51134153

IUPACN-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)NCCCN3CCCC3C(=O)N(C)C)c2C)cc1
InChIInChI=1S/C21H30N6O2/c1-15-8-10-17(11-9-15)27-16(2)19(23-24-27)20(28)22-12-6-14-26-13-5-7-18(26)21(29)25(3)4/h8-11,18H,5-7,12-14H2,1-4H3,(H,22,28)
InChIKeyWUFKQNBIKVPPIM-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.56
Rot. Bonds7

About N-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide

N-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 51134153) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
PubChem CID51134153
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC NameN-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)NCCCN3CCCC3C(=O)N(C)C)c2C)cc1
InChIInChI=1S/C21H30N6O2/c1-15-8-10-17(11-9-15)27-16(2)19(23-24-27)20(28)22-12-6-14-26-13-5-7-18(26)21(29)25(3)4/h8-11,18H,5-7,12-14H2,1-4H3,(H,22,28)
InChIKeyWUFKQNBIKVPPIM-UHFFFAOYSA-N
XLogP1.56
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.56
H-Bond Donors ≤ 51
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-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide (CID 51134153) is N-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide is Cc1ccc(-n2nnc(C(=O)NCCCN3CCCC3C(=O)N(C)C)c2C)cc1.
What is the InChIKey of N-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is WUFKQNBIKVPPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-15-8-10-17(11-9-15)27-16(2)19(23-24-27)20(28)22-12-6-14-26-13-5-7-18(26)21(29)25(3)4/h8-11,18H,5-7,12-14H2,1-4H3,(H,22,28).
What are the key properties of N-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
N-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 51134153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).