5-nitro-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole

C7H8N6O2S2 — CID 18707778

IUPAC5-nitro-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole
SMILESCCCn1nnc(Sc2ncc([N+](=O)[O-])s2)n1
InChIInChI=1S/C7H8N6O2S2/c1-2-3-12-10-6(9-11-12)17-7-8-4-5(16-7)13(14)15/h4H,2-3H2,1H3
InChIKeyGGFXVBMNZNXBSK-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.60
Rot. Bonds5

About 5-nitro-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole

5-nitro-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole (PubChem CID 18707778) has the molecular formula C7H8N6O2S2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 5-nitro-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name5-nitro-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole
PubChem CID18707778
Molecular FormulaC7H8N6O2S2
Molecular Weight272.31 g/mol
Exact Mass272.02
IUPAC Name5-nitro-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole
SMILESCCCn1nnc(Sc2ncc([N+](=O)[O-])s2)n1
InChIInChI=1S/C7H8N6O2S2/c1-2-3-12-10-6(9-11-12)17-7-8-4-5(16-7)13(14)15/h4H,2-3H2,1H3
InChIKeyGGFXVBMNZNXBSK-UHFFFAOYSA-N
XLogP1.60
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

5-((5-Nitro-1,3-thiazol-2-yl)sulfanyl)-1,3,4-thiadiazol-2-amine
CID 11837140
5-(5-Nitrothiazol-2-ylthio)-N-propyl-1,3,4-thiadiazol-2-amine
CID 46232267
Cyto11F10
CID 2746762
N-Ethyl-5-(5-nitrothiazol-2-ylthio)-1,3,4-thiadiazol-2-amine
CID 46232313
5-(5-Nitrothiazol-2-yl)-1,3,4-thiadiazol-2-amine
CID 3008057
N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]hydroxylamine
CID 170454170
5-[(5-Nitro-1,3-thiazol-2-yl)sulfinyl]-1,3,4-thiadiazol-2-amine
CID 170455819
2-(1-Ethyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole
CID 9838031
2-(1-Methyltetrazol-5-yl)sulfanyl-5-nitro-1,3-thiazole
CID 10131056
5-Nitro-2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 10199312
2-[(5-Nitrothiazol-2-yl)mercapto]-5-methyl-1,3,4-thiadiazole
CID 15551238
2-Butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
CID 18707534

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole?
The IUPAC name of 5-nitro-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole (CID 18707778) is 5-nitro-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole.
What is the SMILES notation for 5-nitro-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole?
The canonical SMILES for 5-nitro-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole is CCCn1nnc(Sc2ncc([N+](=O)[O-])s2)n1.
What is the InChIKey of 5-nitro-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole?
The InChIKey is GGFXVBMNZNXBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N6O2S2/c1-2-3-12-10-6(9-11-12)17-7-8-4-5(16-7)13(14)15/h4H,2-3H2,1H3.
What are the key properties of 5-nitro-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole?
5-nitro-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole has a molecular weight of 272.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole is sourced from PubChem (CID 18707778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).