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

C20H24N6O — CID 45281069

IUPACN-(3,4-dimethylphenyl)-1-[3-(pyridin-2-ylmethylamino)propyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCNCc3ccccn3)n2)cc1C
InChIInChI=1S/C20H24N6O/c1-15-7-8-17(12-16(15)2)24-20(27)19-23-14-26(25-19)11-5-9-21-13-18-6-3-4-10-22-18/h3-4,6-8,10,12,14,21H,5,9,11,13H2,1-2H3,(H,24,27)
InChIKeyXYBWGNVVGSYDTD-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.72
Rot. Bonds8

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

N-(3,4-dimethylphenyl)-1-[3-(pyridin-2-ylmethylamino)propyl]-1,2,4-triazole-3-carboxamide (PubChem CID 45281069) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[3-(pyridin-2-ylmethylamino)propyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[3-(pyridin-2-ylmethylamino)propyl]-1,2,4-triazole-3-carboxamide
PubChem CID45281069
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC NameN-(3,4-dimethylphenyl)-1-[3-(pyridin-2-ylmethylamino)propyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCNCc3ccccn3)n2)cc1C
InChIInChI=1S/C20H24N6O/c1-15-7-8-17(12-16(15)2)24-20(27)19-23-14-26(25-19)11-5-9-21-13-18-6-3-4-10-22-18/h3-4,6-8,10,12,14,21H,5,9,11,13H2,1-2H3,(H,24,27)
InChIKeyXYBWGNVVGSYDTD-UHFFFAOYSA-N
XLogP2.72
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.72
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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Related Compounds

2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide
CID 10207236
2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
N-Desesethylzaleplon
CID 9993635
1-methyl-N-(3-methyl-4-(trifluoromethyl)phenyl)-4-(pyridin-4-ylmethylamino)-1H-imidazole-5-carboxamide
CID 44439457
1-[3-[4-[(5-Amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone
CID 56593838
2-[2-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1,3-dihydropyrazin-4-yl]-N-[[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 135998835
N-(4-methylphenyl)-2-[methyl-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 2503967
N-(2,3-dihydro-1H-inden-5-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2570751
7-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 3906266
1-[5-(Benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one
CID 4686951
2-[3-(2,2-Difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide
CID 10115868
2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-N-[2-(1-methyl-1H-tetrazol-5-yl)-benzyl]-acetamide
CID 10118619

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-[3-(pyridin-2-ylmethylamino)propyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[3-(pyridin-2-ylmethylamino)propyl]-1,2,4-triazole-3-carboxamide (CID 45281069) is N-(3,4-dimethylphenyl)-1-[3-(pyridin-2-ylmethylamino)propyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[3-(pyridin-2-ylmethylamino)propyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[3-(pyridin-2-ylmethylamino)propyl]-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)c2ncn(CCCNCc3ccccn3)n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[3-(pyridin-2-ylmethylamino)propyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is XYBWGNVVGSYDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O/c1-15-7-8-17(12-16(15)2)24-20(27)19-23-14-26(25-19)11-5-9-21-13-18-6-3-4-10-22-18/h3-4,6-8,10,12,14,21H,5,9,11,13H2,1-2H3,(H,24,27).
What are the key properties of N-(3,4-dimethylphenyl)-1-[3-(pyridin-2-ylmethylamino)propyl]-1,2,4-triazole-3-carboxamide?
N-(3,4-dimethylphenyl)-1-[3-(pyridin-2-ylmethylamino)propyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 2.72, 8 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-(pyridin-2-ylmethylamino)propyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 45281069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).