3-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

C12H11N5O — CID 135454472

IUPAC3-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(N/N=C/C=C/c2ccccc2)[nH]1
InChIInChI=1S/C12H11N5O/c18-11-9-14-17-12(15-11)16-13-8-4-7-10-5-2-1-3-6-10/h1-9H,(H2,15,16,17,18)/b7-4+,13-8+
InChIKeyQMUGIUQBOIGANK-ZAUJTXRMSA-N
MW241.25 g/mol
LogP1.28
Rot. Bonds4

About 3-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

3-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135454472) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135454472
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name3-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(N/N=C/C=C/c2ccccc2)[nH]1
InChIInChI=1S/C12H11N5O/c18-11-9-14-17-12(15-11)16-13-8-4-7-10-5-2-1-3-6-10/h1-9H,(H2,15,16,17,18)/b7-4+,13-8+
InChIKeyQMUGIUQBOIGANK-ZAUJTXRMSA-N
XLogP1.28
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(Cinnamylidenehydrazino)-4-hydroxy-6-methylpyrimidine
CID 135454405
Benzaldehyde (2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)hydrazone
CID 9609673
(E)-6-methyl-3-(2-(2-phenylpropylidene)hydrazinyl)-1,2,4-triazin-5(4H)-one
CID 135412003
(1E)-3-phenylpropanal (4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)hydrazone
CID 135412007
(1E,2E)-2-methyl-3-phenylacrylaldehyde (5-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)hydrazone
CID 6863503
3-Phenylacrylaldehyde (6-oxo-4-propyl-1,6-dihydro-2-pyrimidinyl)hydrazone
CID 135412169
(1E,2E)-2-methyl-3-phenylacrylaldehyde (4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)hydrazone
CID 135433183
2-Methyl-3-phenylacrylaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135446632
N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 6863889
4-[(2E)-2-benzylidenehydrazinyl]pyrimidin-2(1H)-one
CID 9701750
AC1L5Sro
CID 135500664
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 6864480

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135454472) is 3-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is O=c1cnnc(N/N=C/C=C/c2ccccc2)[nH]1.
What is the InChIKey of 3-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is QMUGIUQBOIGANK-ZAUJTXRMSA-N. The full InChI is InChI=1S/C12H11N5O/c18-11-9-14-17-12(15-11)16-13-8-4-7-10-5-2-1-3-6-10/h1-9H,(H2,15,16,17,18)/b7-4+,13-8+.
What are the key properties of 3-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 241.25 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135454472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).