disodium bis(2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate)

C8H8N6Na2O4S2 — CID 70604301

IUPACdisodium bis(2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate)
SMILESO=C([O-])Cc1nc(=S)[nH][nH]1.O=C([O-])Cc1nc(=S)[nH][nH]1.[Na+].[Na+]
InChIInChI=1S/2C4H5N3O2S.2Na/c2*8-3(9)1-2-5-4(10)7-6-2;;/h2*1H2,(H,8,9)(H2,5,6,7,10);;/q;;2*+1/p-2
InChIKeyWMKSZVIZDUBXTK-UHFFFAOYSA-L
MW362.30 g/mol
LogP-8.47
Rot. Bonds4

About disodium bis(2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate)

disodium bis(2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate) (PubChem CID 70604301) has the molecular formula C8H8N6Na2O4S2 and a molecular weight of 362.30 g/mol. Its IUPAC name is disodium bis(2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate).

Molecular Properties

Compound Namedisodium bis(2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate)
PubChem CID70604301
Molecular FormulaC8H8N6Na2O4S2
Molecular Weight362.30 g/mol
Exact Mass361.98
IUPAC Namedisodium bis(2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate)
SMILESO=C([O-])Cc1nc(=S)[nH][nH]1.O=C([O-])Cc1nc(=S)[nH][nH]1.[Na+].[Na+]
InChIInChI=1S/2C4H5N3O2S.2Na/c2*8-3(9)1-2-5-4(10)7-6-2;;/h2*1H2,(H,8,9)(H2,5,6,7,10);;/q;;2*+1/p-2
InChIKeyWMKSZVIZDUBXTK-UHFFFAOYSA-L
XLogP-8.47
TPSA169.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 5-8.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate
CID 18739531
N,N-dimethyl-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetamide
CID 21331059
2-(1H-benzimidazol-2-yl)acetate
CID 6955878
sodium 2-trimethylsilylacetate
CID 141466987
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate
CID 118404135
5-[(2,5-dimethylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 43831244
prop-2-enyl 5-sulfanylidene-1,2-dihydro-1,2,4-triazole-3-carboxylate
CID 169098297
sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate
CID 23679119
5-methyl-3-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]oxolan-2-one
CID 12008552
disodium;2-(2-oxidophenyl)acetate
CID 14326222
sodium 2-(2-methoxy-1,3-thiazol-4-yl)acetate
CID 90150897
potassium 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 18739525

Frequently Asked Questions

What is the IUPAC name of disodium bis(2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate)?
The IUPAC name of disodium bis(2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate) (CID 70604301) is disodium bis(2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate).
What is the SMILES notation for disodium bis(2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate)?
The canonical SMILES for disodium bis(2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate) is O=C([O-])Cc1nc(=S)[nH][nH]1.O=C([O-])Cc1nc(=S)[nH][nH]1.[Na+].[Na+].
What is the InChIKey of disodium bis(2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate)?
The InChIKey is WMKSZVIZDUBXTK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H5N3O2S.2Na/c2*8-3(9)1-2-5-4(10)7-6-2;;/h2*1H2,(H,8,9)(H2,5,6,7,10);;/q;;2*+1/p-2.
What are the key properties of disodium bis(2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate)?
disodium bis(2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate) has a molecular weight of 362.30 g/mol, XLogP of -8.47, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate) is sourced from PubChem (CID 70604301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).