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

C11H7N5O2S2 — CID 2743879

IUPAC5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(Sc2n[nH]c(-c3ccccc3)n2)s1
InChIInChI=1S/C11H7N5O2S2/c17-16(18)8-6-12-11(19-8)20-10-13-9(14-15-10)7-4-2-1-3-5-7/h1-6H,(H,13,14,15)
InChIKeyXQNSZJJUFQZYCZ-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.99
Rot. Bonds4

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

5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole (PubChem CID 2743879) has the molecular formula C11H7N5O2S2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
PubChem CID2743879
Molecular FormulaC11H7N5O2S2
Molecular Weight305.34 g/mol
Exact Mass305.00
IUPAC Name5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(Sc2n[nH]c(-c3ccccc3)n2)s1
InChIInChI=1S/C11H7N5O2S2/c17-16(18)8-6-12-11(19-8)20-10-13-9(14-15-10)7-4-2-1-3-5-7/h1-6H,(H,13,14,15)
InChIKeyXQNSZJJUFQZYCZ-UHFFFAOYSA-N
XLogP2.99
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The IUPAC name of 5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole (CID 2743879) is 5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole.
What is the SMILES notation for 5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The canonical SMILES for 5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole is O=[N+]([O-])c1cnc(Sc2n[nH]c(-c3ccccc3)n2)s1.
What is the InChIKey of 5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The InChIKey is XQNSZJJUFQZYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O2S2/c17-16(18)8-6-12-11(19-8)20-10-13-9(14-15-10)7-4-2-1-3-5-7/h1-6H,(H,13,14,15).
What are the key properties of 5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole has a molecular weight of 305.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole is sourced from PubChem (CID 2743879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).