3-benzyl-1,4-dihydro-1,2,4-triazol-5-one

C9H9N3O — CID 135452703

IUPAC3-benzyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccccc2)[nH]1
InChIInChI=1S/C9H9N3O/c13-9-10-8(11-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12,13)
InChIKeyBWVIJZMNBPNLNG-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.69
Rot. Bonds2

About 3-benzyl-1,4-dihydro-1,2,4-triazol-5-one

3-benzyl-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135452703) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-benzyl-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-benzyl-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135452703
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name3-benzyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccccc2)[nH]1
InChIInChI=1S/C9H9N3O/c13-9-10-8(11-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12,13)
InChIKeyBWVIJZMNBPNLNG-UHFFFAOYSA-N
XLogP0.69
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.69
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
4-amino-3-phenyl-1H-1,2,4-triazol-5-one
CID 384494
3-(p-Tolyl)-1H-1,2,4-triazol-5(4H)-one
CID 135463862
1,2,4-Triazolo(4,3-b)pyridazin-3(2H)-one, 6,8-diphenyl-
CID 6410711
4-amino-3-benzyl-1H-1,2,4-triazol-5-one
CID 384492
3-benzyl-4-methyl-1H-1,2,4-triazol-5-one
CID 44577722
3-benzyl-4-(cyclohexylideneamino)-1H-1,2,4-triazol-5-one
CID 397826
3-benzyl-4-hydroxy-1H-1,2,4-triazol-5-one
CID 387262
3-(4-Fluorophenyl)-1H-1,2,4-triazol-5(4H)-one
CID 135519035
4-allyl-5-benzyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50975945
1,2,4-Triazin-3(2H)-one, 4,5-dihydro-6-phenyl-
CID 777119
1-Amino-3-phenyl-1h-1,2,4-triazol-5(4h)-one
CID 136474439

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-benzyl-1,4-dihydro-1,2,4-triazol-5-one (CID 135452703) is 3-benzyl-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-benzyl-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-benzyl-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(Cc2ccccc2)[nH]1.
What is the InChIKey of 3-benzyl-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is BWVIJZMNBPNLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c13-9-10-8(11-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12,13).
What are the key properties of 3-benzyl-1,4-dihydro-1,2,4-triazol-5-one?
3-benzyl-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 175.19 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135452703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).