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

C11H7N5O3S2 — CID 22132858

IUPAC3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccccc1
InChIInChI=1S/C11H7N5O3S2/c17-9-13-14-10(15(9)7-4-2-1-3-5-7)21-11-12-6-8(20-11)16(18)19/h1-6H,(H,13,17)
InChIKeyVOQPTCIVQMNZQA-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.08
Rot. Bonds4

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

3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 22132858) has the molecular formula C11H7N5O3S2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID22132858
Molecular FormulaC11H7N5O3S2
Molecular Weight321.34 g/mol
Exact Mass321.00
IUPAC Name3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccccc1
InChIInChI=1S/C11H7N5O3S2/c17-9-13-14-10(15(9)7-4-2-1-3-5-7)21-11-12-6-8(20-11)16(18)19/h1-6H,(H,13,17)
InChIKeyVOQPTCIVQMNZQA-UHFFFAOYSA-N
XLogP2.08
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.08
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 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 22132858) is 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccccc1.
What is the InChIKey of 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is VOQPTCIVQMNZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O3S2/c17-9-13-14-10(15(9)7-4-2-1-3-5-7)21-11-12-6-8(20-11)16(18)19/h1-6H,(H,13,17).
What are the key properties of 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 321.34 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 22132858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).