5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole

C8H5ClN4O2S — CID 56772708

IUPAC5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(Cl)c1Sc1ncn[nH]1
InChIInChI=1S/C8H5ClN4O2S/c9-5-2-1-3-6(13(14)15)7(5)16-8-10-4-11-12-8/h1-4H,(H,10,11,12)
InChIKeyNZPFZUXXKQYMLC-UHFFFAOYSA-N
MW256.67 g/mol
LogP2.52
Rot. Bonds3

About 5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole

5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole (PubChem CID 56772708) has the molecular formula C8H5ClN4O2S and a molecular weight of 256.67 g/mol. Its IUPAC name is 5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole
PubChem CID56772708
Molecular FormulaC8H5ClN4O2S
Molecular Weight256.67 g/mol
Exact Mass255.98
IUPAC Name5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(Cl)c1Sc1ncn[nH]1
InChIInChI=1S/C8H5ClN4O2S/c9-5-2-1-3-6(13(14)15)7(5)16-8-10-4-11-12-8/h1-4H,(H,10,11,12)
InChIKeyNZPFZUXXKQYMLC-UHFFFAOYSA-N
XLogP2.52
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.67
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole (CID 56772708) is 5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole is O=[N+]([O-])c1cccc(Cl)c1Sc1ncn[nH]1.
What is the InChIKey of 5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole?
The InChIKey is NZPFZUXXKQYMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4O2S/c9-5-2-1-3-6(13(14)15)7(5)16-8-10-4-11-12-8/h1-4H,(H,10,11,12).
What are the key properties of 5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole?
5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole has a molecular weight of 256.67 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 56772708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).