2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide

C18H21N7O — CID 55647317

IUPAC2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide
SMILESCc1ccc(-n2nc(C)c(C(=O)NCCNc3ncccn3)n2)c(C)c1
InChIInChI=1S/C18H21N7O/c1-12-5-6-15(13(2)11-12)25-23-14(3)16(24-25)17(26)19-9-10-22-18-20-7-4-8-21-18/h4-8,11H,9-10H2,1-3H3,(H,19,26)(H,20,21,22)
InChIKeyVGJYZFPTKABUBC-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.82
Rot. Bonds6

About 2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide

2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide (PubChem CID 55647317) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide
PubChem CID55647317
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide
SMILESCc1ccc(-n2nc(C)c(C(=O)NCCNc3ncccn3)n2)c(C)c1
InChIInChI=1S/C18H21N7O/c1-12-5-6-15(13(2)11-12)25-23-14(3)16(24-25)17(26)19-9-10-22-18-20-7-4-8-21-18/h4-8,11H,9-10H2,1-3H3,(H,19,26)(H,20,21,22)
InChIKeyVGJYZFPTKABUBC-UHFFFAOYSA-N
XLogP1.82
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethylphenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-methyltriazole-4-carboxamide
CID 46476234
2-(2,4-dimethylphenyl)-5-methyl-N-[phenyl(pyridin-2-yl)methyl]triazole-4-carboxamide
CID 43024663
2-(2,4-dimethylphenyl)-N'-(2-hydroxybenzoyl)-5-methyltriazole-4-carbohydrazide
CID 27698207
N-[[4-(dimethylamino)phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 26819803
N-(4-chloro-2-methylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 8569599
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 8571347
2-(2,4-dimethylphenyl)-5-methyl-N-(2-propan-2-ylpyrazol-3-yl)triazole-4-carboxamide
CID 30183644
2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 55835887
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46494652
methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]-2-methylbenzoate
CID 43055005
2-(2,4-dimethylphenyl)-N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyltriazole-4-carboxamide
CID 34870555
2-(2,4-dimethylphenyl)-5-methyl-N-[3-(methylcarbamoyl)phenyl]triazole-4-carboxamide
CID 46806969

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide?
The IUPAC name of 2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide (CID 55647317) is 2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide?
The canonical SMILES for 2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide is Cc1ccc(-n2nc(C)c(C(=O)NCCNc3ncccn3)n2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide?
The InChIKey is VGJYZFPTKABUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-12-5-6-15(13(2)11-12)25-23-14(3)16(24-25)17(26)19-9-10-22-18-20-7-4-8-21-18/h4-8,11H,9-10H2,1-3H3,(H,19,26)(H,20,21,22).
What are the key properties of 2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide?
2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 55647317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).