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

C10H11N3O2 — CID 142891954

IUPACformaldehyde;3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESC=O.Cc1ccc(-c2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C9H9N3O.CH2O/c1-6-2-4-7(5-3-6)8-10-9(13)12-11-8;1-2/h2-5H,1H3,(H2,10,11,12,13);1H2
InChIKeyHWQBXTDFLWKEMU-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.89
Rot. Bonds1

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

formaldehyde;3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 142891954) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is formaldehyde;3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Nameformaldehyde;3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID142891954
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Nameformaldehyde;3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESC=O.Cc1ccc(-c2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C9H9N3O.CH2O/c1-6-2-4-7(5-3-6)8-10-9(13)12-11-8;1-2/h2-5H,1H3,(H2,10,11,12,13);1H2
InChIKeyHWQBXTDFLWKEMU-UHFFFAOYSA-N
XLogP0.89
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of formaldehyde;3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of formaldehyde;3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 142891954) is formaldehyde;3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for formaldehyde;3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for formaldehyde;3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one is C=O.Cc1ccc(-c2n[nH]c(=O)[nH]2)cc1.
What is the InChIKey of formaldehyde;3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is HWQBXTDFLWKEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O.CH2O/c1-6-2-4-7(5-3-6)8-10-9(13)12-11-8;1-2/h2-5H,1H3,(H2,10,11,12,13);1H2.
What are the key properties of formaldehyde;3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
formaldehyde;3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 205.22 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;3-(4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 142891954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).