5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile

C9H4N4O2S2 — CID 113324328

IUPAC5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Sc1ncns1
InChIInChI=1S/C9H4N4O2S2/c10-4-6-3-7(13(14)15)1-2-8(6)16-9-11-5-12-17-9/h1-3,5H
InChIKeyMTBBMSILMWUXQE-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.47
Rot. Bonds3

About 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile

5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile (PubChem CID 113324328) has the molecular formula C9H4N4O2S2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile
PubChem CID113324328
Molecular FormulaC9H4N4O2S2
Molecular Weight264.29 g/mol
Exact Mass263.98
IUPAC Name5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Sc1ncns1
InChIInChI=1S/C9H4N4O2S2/c10-4-6-3-7(13(14)15)1-2-8(6)16-9-11-5-12-17-9/h1-3,5H
InChIKeyMTBBMSILMWUXQE-UHFFFAOYSA-N
XLogP2.47
TPSA92.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile
CID 115501653
2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
CID 115501623
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile
CID 9337150
2-cyano-4-nitrophenolate
CID 15373227
5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole
CID 104839283
2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile
CID 66126343
4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 2800841
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile
CID 17221362
5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid
CID 114046890
2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole
CID 18967602

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile?
The IUPAC name of 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile (CID 113324328) is 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile.
What is the SMILES notation for 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile?
The canonical SMILES for 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Sc1ncns1.
What is the InChIKey of 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile?
The InChIKey is MTBBMSILMWUXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N4O2S2/c10-4-6-3-7(13(14)15)1-2-8(6)16-9-11-5-12-17-9/h1-3,5H.
What are the key properties of 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile?
5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile has a molecular weight of 264.29 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile is sourced from PubChem (CID 113324328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).