3-hydroxy-2-[C-methyl-N-(1H-1,2,4-triazol-5-yl)carbonimidoyl]inden-1-one

C13H10N4O2 — CID 135498207

IUPAC3-hydroxy-2-[C-methyl-N-(1H-1,2,4-triazol-5-yl)carbonimidoyl]inden-1-one
SMILESCC(=Nc1ncn[nH]1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C13H10N4O2/c1-7(16-13-14-6-15-17-13)10-11(18)8-4-2-3-5-9(8)12(10)19/h2-6,18H,1H3,(H,14,15,17)
InChIKeyBSJDAOZPGVBSNB-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.06
Rot. Bonds2

About 3-hydroxy-2-[C-methyl-N-(1H-1,2,4-triazol-5-yl)carbonimidoyl]inden-1-one

3-hydroxy-2-[C-methyl-N-(1H-1,2,4-triazol-5-yl)carbonimidoyl]inden-1-one (PubChem CID 135498207) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 3-hydroxy-2-[C-methyl-N-(1H-1,2,4-triazol-5-yl)carbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[C-methyl-N-(1H-1,2,4-triazol-5-yl)carbonimidoyl]inden-1-one
PubChem CID135498207
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name3-hydroxy-2-[C-methyl-N-(1H-1,2,4-triazol-5-yl)carbonimidoyl]inden-1-one
SMILESCC(=Nc1ncn[nH]1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C13H10N4O2/c1-7(16-13-14-6-15-17-13)10-11(18)8-4-2-3-5-9(8)12(10)19/h2-6,18H,1H3,(H,14,15,17)
InChIKeyBSJDAOZPGVBSNB-UHFFFAOYSA-N
XLogP2.06
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135441617
2-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135401657
4-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]benzenesulfonamide
CID 135408455
3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one
CID 135537857
2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135488854
2-[N-(3-acetylphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135470599
3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one
CID 135442008
3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one
CID 135411342
2-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135438310
2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one
CID 137036855
3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one
CID 135675030
2-[N-[(3,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135450728

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[C-methyl-N-(1H-1,2,4-triazol-5-yl)carbonimidoyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[C-methyl-N-(1H-1,2,4-triazol-5-yl)carbonimidoyl]inden-1-one (CID 135498207) is 3-hydroxy-2-[C-methyl-N-(1H-1,2,4-triazol-5-yl)carbonimidoyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[C-methyl-N-(1H-1,2,4-triazol-5-yl)carbonimidoyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[C-methyl-N-(1H-1,2,4-triazol-5-yl)carbonimidoyl]inden-1-one is CC(=Nc1ncn[nH]1)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 3-hydroxy-2-[C-methyl-N-(1H-1,2,4-triazol-5-yl)carbonimidoyl]inden-1-one?
The InChIKey is BSJDAOZPGVBSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c1-7(16-13-14-6-15-17-13)10-11(18)8-4-2-3-5-9(8)12(10)19/h2-6,18H,1H3,(H,14,15,17).
What are the key properties of 3-hydroxy-2-[C-methyl-N-(1H-1,2,4-triazol-5-yl)carbonimidoyl]inden-1-one?
3-hydroxy-2-[C-methyl-N-(1H-1,2,4-triazol-5-yl)carbonimidoyl]inden-1-one has a molecular weight of 254.25 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[C-methyl-N-(1H-1,2,4-triazol-5-yl)carbonimidoyl]inden-1-one is sourced from PubChem (CID 135498207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).