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

C5H6N6O2S2 — CID 22132861

IUPAC2-[(4-methyl-2H-tetrazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole
SMILESCN1C=NNN1Sc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C5H6N6O2S2/c1-9-3-7-8-11(9)15-5-6-2-4(14-5)10(12)13/h2-3,8H,1H3
InChIKeyZRFYYSJJELAZOU-UHFFFAOYSA-N
MW246.28 g/mol
LogP0.67
Rot. Bonds3

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

2-[(4-methyl-2H-tetrazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole (PubChem CID 22132861) has the molecular formula C5H6N6O2S2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-[(4-methyl-2H-tetrazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-methyl-2H-tetrazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole
PubChem CID22132861
Molecular FormulaC5H6N6O2S2
Molecular Weight246.28 g/mol
Exact Mass246.00
IUPAC Name2-[(4-methyl-2H-tetrazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole
SMILESCN1C=NNN1Sc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C5H6N6O2S2/c1-9-3-7-8-11(9)15-5-6-2-4(14-5)10(12)13/h2-3,8H,1H3
InChIKeyZRFYYSJJELAZOU-UHFFFAOYSA-N
XLogP0.67
TPSA86.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.67
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-2H-tetrazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole?
The IUPAC name of 2-[(4-methyl-2H-tetrazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole (CID 22132861) is 2-[(4-methyl-2H-tetrazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole.
What is the SMILES notation for 2-[(4-methyl-2H-tetrazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole?
The canonical SMILES for 2-[(4-methyl-2H-tetrazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole is CN1C=NNN1Sc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 2-[(4-methyl-2H-tetrazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole?
The InChIKey is ZRFYYSJJELAZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N6O2S2/c1-9-3-7-8-11(9)15-5-6-2-4(14-5)10(12)13/h2-3,8H,1H3.
What are the key properties of 2-[(4-methyl-2H-tetrazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole?
2-[(4-methyl-2H-tetrazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole has a molecular weight of 246.28 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-2H-tetrazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole is sourced from PubChem (CID 22132861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).