3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one

C13H15N3O — CID 50956393

IUPAC3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1cccc(Cn2c(C3CC3)n[nH]c2=O)c1
InChIInChI=1S/C13H15N3O/c1-9-3-2-4-10(7-9)8-16-12(11-5-6-11)14-15-13(16)17/h2-4,7,11H,5-6,8H2,1H3,(H,15,17)
InChIKeyGDJKTCCILXIZRA-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.81
Rot. Bonds3

About 3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one

3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 50956393) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID50956393
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1cccc(Cn2c(C3CC3)n[nH]c2=O)c1
InChIInChI=1S/C13H15N3O/c1-9-3-2-4-10(7-9)8-16-12(11-5-6-11)14-15-13(16)17/h2-4,7,11H,5-6,8H2,1H3,(H,15,17)
InChIKeyGDJKTCCILXIZRA-UHFFFAOYSA-N
XLogP1.81
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890615
4-[(3-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride
CID 154878962
2-[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]acetic acid
CID 56717514
4-benzyl-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56870441
4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890574
3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one
CID 56703305
3-cyclopropyl-4-propyl-1H-1,2,4-triazol-5-one
CID 178200614
4-(3-methylphenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one
CID 81488298
4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56874620
3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 64573237
7-methyl-3-[(3-methylphenyl)methyl]-1H-benzimidazol-2-one
CID 117206645
4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56877479

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 50956393) is 3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one is Cc1cccc(Cn2c(C3CC3)n[nH]c2=O)c1.
What is the InChIKey of 3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is GDJKTCCILXIZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-9-3-2-4-10(7-9)8-16-12(11-5-6-11)14-15-13(16)17/h2-4,7,11H,5-6,8H2,1H3,(H,15,17).
What are the key properties of 3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 229.28 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50956393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).