3-cyclopropyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one

C12H12N4O3 — CID 135425316

IUPAC3-cyclopropyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CC2)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C12H12N4O3/c17-9-4-1-7(5-10(9)18)6-13-16-11(8-2-3-8)14-15-12(16)19/h1,4-6,8,17-18H,2-3H2,(H,15,19)/b13-6+
InChIKeyPFHCFJAFUQSORH-AWNIVKPZSA-N
MW260.25 g/mol
LogP0.74
Rot. Bonds3

About 3-cyclopropyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one

3-cyclopropyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one (PubChem CID 135425316) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-cyclopropyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-cyclopropyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
PubChem CID135425316
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name3-cyclopropyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CC2)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C12H12N4O3/c17-9-4-1-7(5-10(9)18)6-13-16-11(8-2-3-8)14-15-12(16)19/h1,4-6,8,17-18H,2-3H2,(H,15,19)/b13-6+
InChIKeyPFHCFJAFUQSORH-AWNIVKPZSA-N
XLogP0.74
TPSA103.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'',N'''-Bis[(E)-1-(3,4-dihydroxyphenyl)methylidene]carbonic dihydrazide
CID 135420153
N'-(3,4-dihydroxybenzylidene)cyclopropanecarbohydrazide
CID 135543352
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 135425188
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one
CID 137133355
3-benzyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
CID 137133356
3-[(4-chlorophenyl)methyl]-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
CID 137133357
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one
CID 137133358
3-ethyl-4-[(E)-(2-hydroxyphenyl)methyleneamino]-1H-1,2,4-triazol-5-one
CID 135505140
3,4-Dihydroxybenzaldehyde semicarbazone
CID 3608193
4-(2,3-Dihydroxybenzylideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one
CID 139077813
5-(2-(3,4-Dihydroxybenzylidene)hydrazinyl)-4-amino-2h-1,2,4-triazole-3(4h)-thione
CID 170794664
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 135576045

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-cyclopropyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one (CID 135425316) is 3-cyclopropyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-cyclopropyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-cyclopropyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(C2CC2)n1/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 3-cyclopropyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The InChIKey is PFHCFJAFUQSORH-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H12N4O3/c17-9-4-1-7(5-10(9)18)6-13-16-11(8-2-3-8)14-15-12(16)19/h1,4-6,8,17-18H,2-3H2,(H,15,19)/b13-6+.
What are the key properties of 3-cyclopropyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
3-cyclopropyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one has a molecular weight of 260.25 g/mol, XLogP of 0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135425316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).