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

C10H9FN4O2S — CID 86790317

IUPAC5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1SCc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H9FN4O2S/c1-14-10(12-6-13-14)18-5-7-8(11)3-2-4-9(7)15(16)17/h2-4,6H,5H2,1H3
InChIKeyGWMNQNLGJUXWFE-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.15
Rot. Bonds4

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

5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1-methyl-1,2,4-triazole (PubChem CID 86790317) has the molecular formula C10H9FN4O2S and a molecular weight of 268.27 g/mol. Its IUPAC name is 5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1-methyl-1,2,4-triazole
PubChem CID86790317
Molecular FormulaC10H9FN4O2S
Molecular Weight268.27 g/mol
Exact Mass268.04
IUPAC Name5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1SCc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H9FN4O2S/c1-14-10(12-6-13-14)18-5-7-8(11)3-2-4-9(7)15(16)17/h2-4,6H,5H2,1H3
InChIKeyGWMNQNLGJUXWFE-UHFFFAOYSA-N
XLogP2.15
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 111537005
[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitrophenyl]hydrazine
CID 107353512
2-(3-chloropropyl)-1-fluoro-3-nitrobenzene
CID 118802068
trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide
CID 171373996
2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 104588089
N,2-difluoro-N-methyl-6-nitroaniline
CID 174676085
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 104602705
methyl 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 113429891
2-tert-butyl-4-[(2-fluoro-6-nitrophenyl)methyl]-5-methyl-1,2,4-triazol-3-one
CID 75473285
N-ethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine
CID 104605012
5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 104604179
1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 900999

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1-methyl-1,2,4-triazole (CID 86790317) is 5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1-methyl-1,2,4-triazole is Cn1ncnc1SCc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1-methyl-1,2,4-triazole?
The InChIKey is GWMNQNLGJUXWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O2S/c1-14-10(12-6-13-14)18-5-7-8(11)3-2-4-9(7)15(16)17/h2-4,6H,5H2,1H3.
What are the key properties of 5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1-methyl-1,2,4-triazole?
5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1-methyl-1,2,4-triazole has a molecular weight of 268.27 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 86790317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).