5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole

C9H7FN4O2S — CID 5273661

IUPAC5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(F)c1CSc1ncn[nH]1
InChIInChI=1S/C9H7FN4O2S/c10-7-2-1-3-8(14(15)16)6(7)4-17-9-11-5-12-13-9/h1-3,5H,4H2,(H,11,12,13)
InChIKeyPWHMQDRMGJKPEI-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.14
Rot. Bonds4

About 5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole

5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 5273661) has the molecular formula C9H7FN4O2S and a molecular weight of 254.25 g/mol. Its IUPAC name is 5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID5273661
Molecular FormulaC9H7FN4O2S
Molecular Weight254.25 g/mol
Exact Mass254.03
IUPAC Name5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(F)c1CSc1ncn[nH]1
InChIInChI=1S/C9H7FN4O2S/c10-7-2-1-3-8(14(15)16)6(7)4-17-9-11-5-12-13-9/h1-3,5H,4H2,(H,11,12,13)
InChIKeyPWHMQDRMGJKPEI-UHFFFAOYSA-N
XLogP2.14
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.14
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-fluoro-6-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 5273661) is 5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is O=[N+]([O-])c1cccc(F)c1CSc1ncn[nH]1.
What is the InChIKey of 5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is PWHMQDRMGJKPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O2S/c10-7-2-1-3-8(14(15)16)6(7)4-17-9-11-5-12-13-9/h1-3,5H,4H2,(H,11,12,13).
What are the key properties of 5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 254.25 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 5273661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).