4-(4-nitrophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one

C11H6N6O5S2 — CID 25196726

IUPAC4-(4-nitrophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H6N6O5S2/c18-9-13-14-10(24-11-12-5-8(23-11)17(21)22)15(9)6-1-3-7(4-2-6)16(19)20/h1-5H,(H,13,18)
InChIKeyPWPAEPVDSKUANZ-UHFFFAOYSA-N
MW366.34 g/mol
LogP1.98
Rot. Bonds5

About 4-(4-nitrophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one

4-(4-nitrophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 25196726) has the molecular formula C11H6N6O5S2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-nitrophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID25196726
Molecular FormulaC11H6N6O5S2
Molecular Weight366.34 g/mol
Exact Mass365.98
IUPAC Name4-(4-nitrophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H6N6O5S2/c18-9-13-14-10(24-11-12-5-8(23-11)17(21)22)15(9)6-1-3-7(4-2-6)16(19)20/h1-5H,(H,13,18)
InChIKeyPWPAEPVDSKUANZ-UHFFFAOYSA-N
XLogP1.98
TPSA149.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-nitrophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one (CID 25196726) is 4-(4-nitrophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-nitrophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-nitrophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is PWPAEPVDSKUANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N6O5S2/c18-9-13-14-10(24-11-12-5-8(23-11)17(21)22)15(9)6-1-3-7(4-2-6)16(19)20/h1-5H,(H,13,18).
What are the key properties of 4-(4-nitrophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one?
4-(4-nitrophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 366.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 25196726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).