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

C22H27N5O — CID 45281072

IUPAC1-[3-(3,4-dimethylanilino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NCCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1C
InChIInChI=1S/C22H27N5O/c1-15-6-8-19(12-17(15)3)23-10-5-11-27-14-24-21(26-27)22(28)25-20-9-7-16(2)18(4)13-20/h6-9,12-14,23H,5,10-11H2,1-4H3,(H,25,28)
InChIKeyVRVUDVTUWYKKDT-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.27
Rot. Bonds7

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

1-[3-(3,4-dimethylanilino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 45281072) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[3-(3,4-dimethylanilino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-(3,4-dimethylanilino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID45281072
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name1-[3-(3,4-dimethylanilino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NCCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1C
InChIInChI=1S/C22H27N5O/c1-15-6-8-19(12-17(15)3)23-10-5-11-27-14-24-21(26-27)22(28)25-20-9-7-16(2)18(4)13-20/h6-9,12-14,23H,5,10-11H2,1-4H3,(H,25,28)
InChIKeyVRVUDVTUWYKKDT-UHFFFAOYSA-N
XLogP4.27
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 686169
N-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 741078
N-(2,3-dimethylphenyl)-1,5-diphenyl-1H-1,2,4-triazole-3-carboxamide
CID 2457944
US11059809, Example 1
CID 137367554
N-(2,5-Dimethyl-phenyl)-2-(3,5-diphenyl-[1,2,4]triazol-1-yl)-acetamide
CID 995141
N-(2,4-Dimethyl-phenyl)-2-(3,5-diphenyl-[1,2,4]triazol-1-yl)-acetamide
CID 995142
N-[4-(4-benzyl-1-piperazinyl)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 1090691
N-pentan-2-yl-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4835789
N-(3,5-dimethylphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 15990151
1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 44601554
N-(3,4-dimethylphenyl)-1-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide
CID 44601558
N-(3,4-dimethylphenyl)-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]-1,2,4-triazole-3-carboxamide
CID 44601560

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethylanilino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[3-(3,4-dimethylanilino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide (CID 45281072) is 1-[3-(3,4-dimethylanilino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[3-(3,4-dimethylanilino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[3-(3,4-dimethylanilino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide is Cc1ccc(NCCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1C.
What is the InChIKey of 1-[3-(3,4-dimethylanilino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is VRVUDVTUWYKKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-15-6-8-19(12-17(15)3)23-10-5-11-27-14-24-21(26-27)22(28)25-20-9-7-16(2)18(4)13-20/h6-9,12-14,23H,5,10-11H2,1-4H3,(H,25,28).
What are the key properties of 1-[3-(3,4-dimethylanilino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
1-[3-(3,4-dimethylanilino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethylanilino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 45281072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).