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

C23H29N5O — CID 45281080

IUPACN-(3,4-dimethylphenyl)-1-[3-(3-phenylpropylamino)propyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCNCCCc3ccccc3)n2)cc1C
InChIInChI=1S/C23H29N5O/c1-18-11-12-21(16-19(18)2)26-23(29)22-25-17-28(27-22)15-7-14-24-13-6-10-20-8-4-3-5-9-20/h3-5,8-9,11-12,16-17,24H,6-7,10,13-15H2,1-2H3,(H,26,29)
InChIKeyJOTHTUYCFQVHGI-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.76
Rot. Bonds10

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

N-(3,4-dimethylphenyl)-1-[3-(3-phenylpropylamino)propyl]-1,2,4-triazole-3-carboxamide (PubChem CID 45281080) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[3-(3-phenylpropylamino)propyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[3-(3-phenylpropylamino)propyl]-1,2,4-triazole-3-carboxamide
PubChem CID45281080
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC NameN-(3,4-dimethylphenyl)-1-[3-(3-phenylpropylamino)propyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCNCCCc3ccccc3)n2)cc1C
InChIInChI=1S/C23H29N5O/c1-18-11-12-21(16-19(18)2)26-23(29)22-25-17-28(27-22)15-7-14-24-13-6-10-20-8-4-3-5-9-20/h3-5,8-9,11-12,16-17,24H,6-7,10,13-15H2,1-2H3,(H,26,29)
InChIKeyJOTHTUYCFQVHGI-UHFFFAOYSA-N
XLogP3.76
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.76
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

1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 46903467
N-(3,4-dimethylphenyl)-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide
CID 45281096
2-N-(3,4-dimethylphenyl)-4-N-(3-phenylpropyl)pyridine-2,4-dicarboxamide
CID 109089036
N-(3,4-dimethylphenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110099
N-(3,4-dimethylphenyl)-5-methyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692529
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
N-(3,4-dimethylphenyl)-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 42880872
N-(3,4-dimethylphenyl)-2-[2-(3-phenylpropoxy)anilino]acetamide
CID 54826855
N-(4-acetamidophenyl)-2-(3-phenylpropylamino)acetamide
CID 109005083
N-(3,4-dimethylphenyl)-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide
CID 113140730
3,4-dimethyl-N-[6-(2-phenylethylamino)-3-pyridinyl]benzamide
CID 113013026
N-(3,4-dimethylphenyl)-1-[2-(1H-indazol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide
CID 162657007

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-[3-(3-phenylpropylamino)propyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[3-(3-phenylpropylamino)propyl]-1,2,4-triazole-3-carboxamide (CID 45281080) is N-(3,4-dimethylphenyl)-1-[3-(3-phenylpropylamino)propyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[3-(3-phenylpropylamino)propyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[3-(3-phenylpropylamino)propyl]-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)c2ncn(CCCNCCCc3ccccc3)n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[3-(3-phenylpropylamino)propyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is JOTHTUYCFQVHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-18-11-12-21(16-19(18)2)26-23(29)22-25-17-28(27-22)15-7-14-24-13-6-10-20-8-4-3-5-9-20/h3-5,8-9,11-12,16-17,24H,6-7,10,13-15H2,1-2H3,(H,26,29).
What are the key properties of N-(3,4-dimethylphenyl)-1-[3-(3-phenylpropylamino)propyl]-1,2,4-triazole-3-carboxamide?
N-(3,4-dimethylphenyl)-1-[3-(3-phenylpropylamino)propyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-[3-(3-phenylpropylamino)propyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 45281080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).