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

C11H6FN5O3S2 — CID 25196503

IUPAC4-(4-fluorophenyl)-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(F)cc1
InChIInChI=1S/C11H6FN5O3S2/c12-6-1-3-7(4-2-6)16-9(18)14-15-10(16)22-11-13-5-8(21-11)17(19)20/h1-5H,(H,14,18)
InChIKeyKDUJLNZMVVPFOC-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.22
Rot. Bonds4

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

4-(4-fluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 25196503) has the molecular formula C11H6FN5O3S2 and a molecular weight of 339.33 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID25196503
Molecular FormulaC11H6FN5O3S2
Molecular Weight339.33 g/mol
Exact Mass338.99
IUPAC Name4-(4-fluorophenyl)-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(F)cc1
InChIInChI=1S/C11H6FN5O3S2/c12-6-1-3-7(4-2-6)16-9(18)14-15-10(16)22-11-13-5-8(21-11)17(19)20/h1-5H,(H,14,18)
InChIKeyKDUJLNZMVVPFOC-UHFFFAOYSA-N
XLogP2.22
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-fluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-fluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one (CID 25196503) is 4-(4-fluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-fluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-fluorophenyl)-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(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is KDUJLNZMVVPFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FN5O3S2/c12-6-1-3-7(4-2-6)16-9(18)14-15-10(16)22-11-13-5-8(21-11)17(19)20/h1-5H,(H,14,18).
What are the key properties of 4-(4-fluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one?
4-(4-fluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 339.33 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 25196503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).