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

C11H5F2N5O3S2 — CID 25196728

IUPAC4-(3,4-difluorophenyl)-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)c(F)c1
InChIInChI=1S/C11H5F2N5O3S2/c12-6-2-1-5(3-7(6)13)17-9(19)15-16-10(17)23-11-14-4-8(22-11)18(20)21/h1-4H,(H,15,19)
InChIKeyCLMZDOUZGJYFRO-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.35
Rot. Bonds4

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

4-(3,4-difluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 25196728) has the molecular formula C11H5F2N5O3S2 and a molecular weight of 357.32 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID25196728
Molecular FormulaC11H5F2N5O3S2
Molecular Weight357.32 g/mol
Exact Mass356.98
IUPAC Name4-(3,4-difluorophenyl)-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)c(F)c1
InChIInChI=1S/C11H5F2N5O3S2/c12-6-2-1-5(3-7(6)13)17-9(19)15-16-10(17)23-11-14-4-8(22-11)18(20)21/h1-4H,(H,15,19)
InChIKeyCLMZDOUZGJYFRO-UHFFFAOYSA-N
XLogP2.35
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.35
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-(3,4-difluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3,4-difluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one (CID 25196728) is 4-(3,4-difluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3,4-difluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3,4-difluorophenyl)-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)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is CLMZDOUZGJYFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F2N5O3S2/c12-6-2-1-5(3-7(6)13)17-9(19)15-16-10(17)23-11-14-4-8(22-11)18(20)21/h1-4H,(H,15,19).
What are the key properties of 4-(3,4-difluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one?
4-(3,4-difluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 357.32 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 25196728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).