5-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one

C11H10N6O3S — CID 16765451

IUPAC5-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cc(/C=N/Nc2nncn2N)cc2sc(=O)oc12
InChIInChI=1S/C11H10N6O3S/c1-19-7-2-6(3-8-9(7)20-11(18)21-8)4-13-15-10-16-14-5-17(10)12/h2-5H,12H2,1H3,(H,15,16)/b13-4+
InChIKeyBWKCTWGPVUGHRH-YIXHJXPBSA-N
MW306.31 g/mol
LogP0.61
Rot. Bonds4

About 5-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one

5-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one (PubChem CID 16765451) has the molecular formula C11H10N6O3S and a molecular weight of 306.31 g/mol. Its IUPAC name is 5-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name5-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one
PubChem CID16765451
Molecular FormulaC11H10N6O3S
Molecular Weight306.31 g/mol
Exact Mass306.05
IUPAC Name5-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cc(/C=N/Nc2nncn2N)cc2sc(=O)oc12
InChIInChI=1S/C11H10N6O3S/c1-19-7-2-6(3-8-9(7)20-11(18)21-8)4-13-15-10-16-14-5-17(10)12/h2-5H,12H2,1H3,(H,15,16)/b13-4+
InChIKeyBWKCTWGPVUGHRH-YIXHJXPBSA-N
XLogP0.61
TPSA120.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_B(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride
CID 73449418
3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 51682471
4-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 4296551
N-[(Z)-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylideneamino]pyridine-3-carboxamide
CID 5369892
3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6271481
4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 137069778
3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine
CID 18529428
3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 70617041
3-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 45042745
4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol
CID 137060009
4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenol
CID 137089110
4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride
CID 135810468

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one?
The IUPAC name of 5-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one (CID 16765451) is 5-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 5-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 5-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one is COc1cc(/C=N/Nc2nncn2N)cc2sc(=O)oc12.
What is the InChIKey of 5-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one?
The InChIKey is BWKCTWGPVUGHRH-YIXHJXPBSA-N. The full InChI is InChI=1S/C11H10N6O3S/c1-19-7-2-6(3-8-9(7)20-11(18)21-8)4-13-15-10-16-14-5-17(10)12/h2-5H,12H2,1H3,(H,15,16)/b13-4+.
What are the key properties of 5-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one?
5-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one has a molecular weight of 306.31 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 16765451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).