2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide

C14H18N4O2 — CID 82211263

IUPAC2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1nnc(CO)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C14H18N4O2/c1-9-4-5-11(6-10(9)2)14-12(8-19)16-17-18(14)7-13(20)15-3/h4-6,19H,7-8H2,1-3H3,(H,15,20)
InChIKeyBCOQEMOJLZYPMK-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.80
Rot. Bonds4

About 2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide

2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide (PubChem CID 82211263) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
PubChem CID82211263
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1nnc(CO)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C14H18N4O2/c1-9-4-5-11(6-10(9)2)14-12(8-19)16-17-18(14)7-13(20)15-3/h4-6,19H,7-8H2,1-3H3,(H,15,20)
InChIKeyBCOQEMOJLZYPMK-UHFFFAOYSA-N
XLogP0.80
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol
CID 82208060
2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide
CID 94946287
2-[5-(4-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide
CID 94946279
2-[4-(hydroxymethyl)-5-(2-methylphenyl)triazol-1-yl]-N-propylacetamide
CID 82211353
2-[4-(hydroxymethyl)-5-[(E)-2-phenylethenyl]triazol-1-yl]-N-methylacetamide
CID 82211292
2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
CID 82211268
3-[4-(aminomethyl)-5-(3,4-dimethylphenyl)triazol-1-yl]propane-1,2-diol
CID 82210363
2-[4-(hydroxymethyl)-5-(2-methylpropyl)triazol-1-yl]-N-methylacetamide
CID 82211248
2-(4,5-diphenyltriazol-1-yl)-N-methylacetamide
CID 59363214
methyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103105508
[5-(3,4-dimethylphenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine
CID 82208795
2-[5-(4-bromophenyl)tetrazol-1-yl]-N-methylacetamide
CID 9421929

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide (CID 82211263) is 2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide is CNC(=O)Cn1nnc(CO)c1-c1ccc(C)c(C)c1.
What is the InChIKey of 2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide?
The InChIKey is BCOQEMOJLZYPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9-4-5-11(6-10(9)2)14-12(8-19)16-17-18(14)7-13(20)15-3/h4-6,19H,7-8H2,1-3H3,(H,15,20).
What are the key properties of 2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide?
2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide has a molecular weight of 274.32 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 82211263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).