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

C13H16Cl2N6O3S — CID 73449418

IUPAC5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride
SMILESCCc1nnc(NN=Cc2cc(OC)c3oc(=O)sc3c2)n1N.Cl.Cl
InChIInChI=1S/C13H14N6O3S.2ClH/c1-3-10-16-18-12(19(10)14)17-15-6-7-4-8(21-2)11-9(5-7)23-13(20)22-11;;/h4-6H,3,14H2,1-2H3,(H,17,18);2*1H
InChIKeyULLCOUGFRLZUEF-UHFFFAOYSA-N
MW407.28 g/mol
LogP2.02
Rot. Bonds5

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

5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride (PubChem CID 73449418) has the molecular formula C13H16Cl2N6O3S and a molecular weight of 407.28 g/mol. Its IUPAC name is 5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride.

Molecular Properties

Compound Name5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride
PubChem CID73449418
Molecular FormulaC13H16Cl2N6O3S
Molecular Weight407.28 g/mol
Exact Mass406.04
IUPAC Name5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride
SMILESCCc1nnc(NN=Cc2cc(OC)c3oc(=O)sc3c2)n1N.Cl.Cl
InChIInChI=1S/C13H14N6O3S.2ClH/c1-3-10-16-18-12(19(10)14)17-15-6-7-4-8(21-2)11-9(5-7)23-13(20)22-11;;/h4-6H,3,14H2,1-2H3,(H,17,18);2*1H
InChIKeyULLCOUGFRLZUEF-UHFFFAOYSA-N
XLogP2.02
TPSA120.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 52.02
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'}

Analyze 5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one
CID 16765451
4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride
CID 163331201
[4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride
CID 53352448
3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 91962010
3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 21230362
5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 90486004
4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 135890939
N-[(Z)-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylideneamino]pyridine-3-carboxamide
CID 5369892
5-ethyl-3-N-[(Z)-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6106054
ethyl 2-[4-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 5110362
3-N-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 577046
4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate
CID 53297674

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride?
The IUPAC name of 5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride (CID 73449418) is 5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride.
What is the SMILES notation for 5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride?
The canonical SMILES for 5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride is CCc1nnc(NN=Cc2cc(OC)c3oc(=O)sc3c2)n1N.Cl.Cl.
What is the InChIKey of 5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride?
The InChIKey is ULLCOUGFRLZUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3S.2ClH/c1-3-10-16-18-12(19(10)14)17-15-6-7-4-8(21-2)11-9(5-7)23-13(20)22-11;;/h4-6H,3,14H2,1-2H3,(H,17,18);2*1H.
What are the key properties of 5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride?
5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride has a molecular weight of 407.28 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride is sourced from PubChem (CID 73449418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).