3-methyl-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one

C12H15N3O — CID 3845232

IUPAC3-methyl-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C12H15N3O/c1-8(2)10-4-6-11(7-5-10)15-9(3)13-14-12(15)16/h4-8H,1-3H3,(H,14,16)
InChIKeyCFJAZGVGBCAKPK-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.99
Rot. Bonds2

About 3-methyl-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one

3-methyl-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 3845232) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-methyl-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methyl-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID3845232
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-methyl-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C12H15N3O/c1-8(2)10-4-6-11(7-5-10)15-9(3)13-14-12(15)16/h4-8H,1-3H3,(H,14,16)
InChIKeyCFJAZGVGBCAKPK-UHFFFAOYSA-N
XLogP1.99
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methyl[1,2,4]triazolo[4,3-a]quinolin-1(2h)-one
CID 9815578
4-(4-ethylphenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 951871
2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1473436
2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3843972
4-(3,4-dimethylphenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 951872
6-(N,4-dimethylanilino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 166632164
6-(4-methylanilino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 166634589
2-(cyclopropylmethyl)-4-(4-isopropylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1473425
2-[4-(4-isopropylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3617289
5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2950756
[1,2,4]Triazolo[4,3-a]quinolin-1(2H)-one
CID 170518
6-Methyl-5-[(4-Propan-2-Ylphenyl)amino]-2~{h}-1,2,4-Triazin-3-One
CID 4074449

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-methyl-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (CID 3845232) is 3-methyl-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methyl-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methyl-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1-c1ccc(C(C)C)cc1.
What is the InChIKey of 3-methyl-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is CFJAZGVGBCAKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-8(2)10-4-6-11(7-5-10)15-9(3)13-14-12(15)16/h4-8H,1-3H3,(H,14,16).
What are the key properties of 3-methyl-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
3-methyl-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 217.27 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 3845232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).