4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-nitrothiophen-2-yl)sulfanyl-1H-1,2,4-triazol-5-one

C14H10N4O5S2 — CID 25137976

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-nitrothiophen-2-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ccc([N+](=O)[O-])s2)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H10N4O5S2/c19-13-15-16-14(25-12-4-3-11(24-12)18(20)21)17(13)8-1-2-9-10(7-8)23-6-5-22-9/h1-4,7H,5-6H2,(H,15,19)
InChIKeyXVBXUPPITMGMCB-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.45
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-nitrothiophen-2-yl)sulfanyl-1H-1,2,4-triazol-5-one

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-nitrothiophen-2-yl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 25137976) has the molecular formula C14H10N4O5S2 and a molecular weight of 378.39 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-nitrothiophen-2-yl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-nitrothiophen-2-yl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID25137976
Molecular FormulaC14H10N4O5S2
Molecular Weight378.39 g/mol
Exact Mass378.01
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-nitrothiophen-2-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ccc([N+](=O)[O-])s2)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H10N4O5S2/c19-13-15-16-14(25-12-4-3-11(24-12)18(20)21)17(13)8-1-2-9-10(7-8)23-6-5-22-9/h1-4,7H,5-6H2,(H,15,19)
InChIKeyXVBXUPPITMGMCB-UHFFFAOYSA-N
XLogP2.45
TPSA112.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one
CID 2747122
N-(3,4-dichlorophenyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2747115
(5-nitrothiophen-2-yl) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-formyl-N'-(methylamino)carbamimidothioate
CID 145483418
4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one
CID 50955734
3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one
CID 50975593
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 23738805
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 4108809
3-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 166452090
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 42648283
N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4023751
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2097743
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-nitrothiophen-2-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-nitrothiophen-2-yl)sulfanyl-1H-1,2,4-triazol-5-one (CID 25137976) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-nitrothiophen-2-yl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-nitrothiophen-2-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-nitrothiophen-2-yl)sulfanyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Sc2ccc([N+](=O)[O-])s2)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-nitrothiophen-2-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is XVBXUPPITMGMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O5S2/c19-13-15-16-14(25-12-4-3-11(24-12)18(20)21)17(13)8-1-2-9-10(7-8)23-6-5-22-9/h1-4,7H,5-6H2,(H,15,19).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-nitrothiophen-2-yl)sulfanyl-1H-1,2,4-triazol-5-one?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-nitrothiophen-2-yl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 378.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-nitrothiophen-2-yl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 25137976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).