3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one

C9H9N3O — CID 135463862

IUPAC3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1ccc(-c2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C9H9N3O/c1-6-2-4-7(5-3-6)8-10-9(13)12-11-8/h2-5H,1H3,(H2,10,11,12,13)
InChIKeyMNHXQVGGHYZRBU-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.07
Rot. Bonds1

About 3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135463862) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135463862
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1ccc(-c2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C9H9N3O/c1-6-2-4-7(5-3-6)8-10-9(13)12-11-8/h2-5H,1H3,(H2,10,11,12,13)
InChIKeyMNHXQVGGHYZRBU-UHFFFAOYSA-N
XLogP1.07
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 135418902
3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-methyl-5-phenyl-
CID 3039311
3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-methyl-5-(4-methylphenyl)-
CID 3088276
3H-1,2,4-Triazol-3-one, 1,2-dihydro-2-methyl-5-phenyl-
CID 135418901
3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4-dimethyl-5-phenyl-
CID 120469
3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-(4-fluorophenyl)-4-methyl-
CID 3087750
4-Ethyl-2,4-dihydro-5-phenyl-3H-1,2,4-triazol-3-one
CID 11971119
4-amino-3-phenyl-1H-1,2,4-triazol-5-one
CID 384494
3H-1,2,4-Triazol-3-one, 2,4-dihydro-2-ethyl-4-methyl-5-phenyl-
CID 3087745
3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-(2-fluorophenyl)-4-methyl-
CID 3088272
3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4-dimethyl-5-(4-methylphenyl)-
CID 3088277
3-benzyl-1H-1,2,4-triazol-5(4H)-one
CID 135452703

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 135463862) is 3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one is Cc1ccc(-c2n[nH]c(=O)[nH]2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is MNHXQVGGHYZRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-6-2-4-7(5-3-6)8-10-9(13)12-11-8/h2-5H,1H3,(H2,10,11,12,13).
What are the key properties of 3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 175.19 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135463862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).