4-(4-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole

C13H8N8O2S — CID 122189485

IUPAC4-(4-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(-c2csc(-n3cc(-c4nn[nH]n4)cn3)n2)cc1
InChIInChI=1S/C13H8N8O2S/c22-21(23)10-3-1-8(2-4-10)11-7-24-13(15-11)20-6-9(5-14-20)12-16-18-19-17-12/h1-7H,(H,16,17,18,19)
InChIKeyLSAVDEWOBSLJGA-UHFFFAOYSA-N
MW340.33 g/mol
LogP2.08
Rot. Bonds4

About 4-(4-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole

4-(4-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole (PubChem CID 122189485) has the molecular formula C13H8N8O2S and a molecular weight of 340.33 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole
PubChem CID122189485
Molecular FormulaC13H8N8O2S
Molecular Weight340.33 g/mol
Exact Mass340.05
IUPAC Name4-(4-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(-c2csc(-n3cc(-c4nn[nH]n4)cn3)n2)cc1
InChIInChI=1S/C13H8N8O2S/c22-21(23)10-3-1-8(2-4-10)11-7-24-13(15-11)20-6-9(5-14-20)12-16-18-19-17-12/h1-7H,(H,16,17,18,19)
InChIKeyLSAVDEWOBSLJGA-UHFFFAOYSA-N
XLogP2.08
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole?
The IUPAC name of 4-(4-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole (CID 122189485) is 4-(4-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole is O=[N+]([O-])c1ccc(-c2csc(-n3cc(-c4nn[nH]n4)cn3)n2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole?
The InChIKey is LSAVDEWOBSLJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N8O2S/c22-21(23)10-3-1-8(2-4-10)11-7-24-13(15-11)20-6-9(5-14-20)12-16-18-19-17-12/h1-7H,(H,16,17,18,19).
What are the key properties of 4-(4-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole?
4-(4-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole has a molecular weight of 340.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole is sourced from PubChem (CID 122189485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).