N-[[4-(dimethylamino)phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide

C21H25N5O — CID 26819803

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(-n2nc(C)c(C(=O)NCc3ccc(N(C)C)cc3)n2)c(C)c1
InChIInChI=1S/C21H25N5O/c1-14-6-11-19(15(2)12-14)26-23-16(3)20(24-26)21(27)22-13-17-7-9-18(10-8-17)25(4)5/h6-12H,13H2,1-5H3,(H,22,27)
InChIKeyNGZWFYRJUIBXJG-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.19
Rot. Bonds5

About N-[[4-(dimethylamino)phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 26819803) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID26819803
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(-n2nc(C)c(C(=O)NCc3ccc(N(C)C)cc3)n2)c(C)c1
InChIInChI=1S/C21H25N5O/c1-14-6-11-19(15(2)12-14)26-23-16(3)20(24-26)21(27)22-13-17-7-9-18(10-8-17)25(4)5/h6-12H,13H2,1-5H3,(H,22,27)
InChIKeyNGZWFYRJUIBXJG-UHFFFAOYSA-N
XLogP3.19
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46494652
N-[(3,4-difluorophenyl)methyl]-2-(2,4-dimethylphenyl)-N,5-dimethyltriazole-4-carboxamide
CID 55558028
2-(2,4-dimethylphenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-methyltriazole-4-carboxamide
CID 46476234
2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide
CID 55647317
2-(3-chlorophenyl)-5-methyl-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 9455454
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981056
2-(2,4-dimethylphenyl)-N'-(2-hydroxybenzoyl)-5-methyltriazole-4-carbohydrazide
CID 27698207
4-(dimethylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 669457
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 8571347
N-[[4-(dimethylamino)phenyl]methyl]-6-methoxy-1-(4-methylphenyl)-4-oxopyridazine-3-carboxamide
CID 53157498
N-(4-chloro-2-methylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 8569599
N-[[4-(dimethylamino)phenyl]methyl]-2-methoxy-5-methylbenzamide
CID 9305214

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide (CID 26819803) is N-[[4-(dimethylamino)phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide is Cc1ccc(-n2nc(C)c(C(=O)NCc3ccc(N(C)C)cc3)n2)c(C)c1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is NGZWFYRJUIBXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-14-6-11-19(15(2)12-14)26-23-16(3)20(24-26)21(27)22-13-17-7-9-18(10-8-17)25(4)5/h6-12H,13H2,1-5H3,(H,22,27).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 363.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 26819803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).