N-[[5-methyl-2-(3-methylphenyl)triazol-4-yl]methyl]acetamide

C13H16N4O — CID 70832591

IUPACN-[[5-methyl-2-(3-methylphenyl)triazol-4-yl]methyl]acetamide
SMILESCC(=O)NCc1nn(-c2cccc(C)c2)nc1C
InChIInChI=1S/C13H16N4O/c1-9-5-4-6-12(7-9)17-15-10(2)13(16-17)8-14-11(3)18/h4-7H,8H2,1-3H3,(H,14,18)
InChIKeyKWLBULZBRICMOR-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.52
Rot. Bonds3

About N-[[5-methyl-2-(3-methylphenyl)triazol-4-yl]methyl]acetamide

N-[[5-methyl-2-(3-methylphenyl)triazol-4-yl]methyl]acetamide (PubChem CID 70832591) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is N-[[5-methyl-2-(3-methylphenyl)triazol-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-methyl-2-(3-methylphenyl)triazol-4-yl]methyl]acetamide
PubChem CID70832591
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC NameN-[[5-methyl-2-(3-methylphenyl)triazol-4-yl]methyl]acetamide
SMILESCC(=O)NCc1nn(-c2cccc(C)c2)nc1C
InChIInChI=1S/C13H16N4O/c1-9-5-4-6-12(7-9)17-15-10(2)13(16-17)8-14-11(3)18/h4-7H,8H2,1-3H3,(H,14,18)
InChIKeyKWLBULZBRICMOR-UHFFFAOYSA-N
XLogP1.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-2-(3-methylphenyl)triazol-4-yl]methyl]acetamide?
The IUPAC name of N-[[5-methyl-2-(3-methylphenyl)triazol-4-yl]methyl]acetamide (CID 70832591) is N-[[5-methyl-2-(3-methylphenyl)triazol-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-methyl-2-(3-methylphenyl)triazol-4-yl]methyl]acetamide?
The canonical SMILES for N-[[5-methyl-2-(3-methylphenyl)triazol-4-yl]methyl]acetamide is CC(=O)NCc1nn(-c2cccc(C)c2)nc1C.
What is the InChIKey of N-[[5-methyl-2-(3-methylphenyl)triazol-4-yl]methyl]acetamide?
The InChIKey is KWLBULZBRICMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9-5-4-6-12(7-9)17-15-10(2)13(16-17)8-14-11(3)18/h4-7H,8H2,1-3H3,(H,14,18).
What are the key properties of N-[[5-methyl-2-(3-methylphenyl)triazol-4-yl]methyl]acetamide?
N-[[5-methyl-2-(3-methylphenyl)triazol-4-yl]methyl]acetamide has a molecular weight of 244.30 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-2-(3-methylphenyl)triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 70832591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).