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

C12H12N4O — CID 3861874

IUPAC4-(cinnamylideneamino)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1N=CC=Cc1ccccc1
InChIInChI=1S/C12H12N4O/c1-10-14-15-12(17)16(10)13-9-5-8-11-6-3-2-4-7-11/h2-9H,1H3,(H,15,17)
InChIKeyJKJXLSGFAVLZOT-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.43
Rot. Bonds3

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

4-(cinnamylideneamino)-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 3861874) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is 4-(cinnamylideneamino)-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(cinnamylideneamino)-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID3861874
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC Name4-(cinnamylideneamino)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1N=CC=Cc1ccccc1
InChIInChI=1S/C12H12N4O/c1-10-14-15-12(17)16(10)13-9-5-8-11-6-3-2-4-7-11/h2-9H,1H3,(H,15,17)
InChIKeyJKJXLSGFAVLZOT-UHFFFAOYSA-N
XLogP1.43
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 7672206
3-(2-bromophenyl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6134921
3-(4-chlorophenyl)-4-(cinnamylideneamino)-1H-1,2,4-triazole-5-thione
CID 3771771
3-(cinnamylideneamino)-2-phenylquinazolin-4-one
CID 4019443
(Z,Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine
CID 7710783
2-methylsulfanyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one
CID 10903336
1-(cinnamylideneamino)imidazolidin-2-one
CID 54408703
3-[(4-fluorophenyl)methyl]-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 9181289
4-(cinnamylideneamino)-3-methylsulfanyl-6-propan-2-yl-1,2,4-triazin-5-one
CID 54028813
4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6405432
6-bromo-2-tert-butyl-3-[[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one
CID 126301580
3-[3-(4-methoxyphenyl)prop-2-enylideneamino]-2-phenylquinazolin-4-one
CID 4611421

Frequently Asked Questions

What is the IUPAC name of 4-(cinnamylideneamino)-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(cinnamylideneamino)-3-methyl-1H-1,2,4-triazol-5-one (CID 3861874) is 4-(cinnamylideneamino)-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(cinnamylideneamino)-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(cinnamylideneamino)-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1N=CC=Cc1ccccc1.
What is the InChIKey of 4-(cinnamylideneamino)-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is JKJXLSGFAVLZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-10-14-15-12(17)16(10)13-9-5-8-11-6-3-2-4-7-11/h2-9H,1H3,(H,15,17).
What are the key properties of 4-(cinnamylideneamino)-3-methyl-1H-1,2,4-triazol-5-one?
4-(cinnamylideneamino)-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 228.26 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cinnamylideneamino)-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 3861874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).