1-(2-fluoro-4-nitrophenyl)-5-methyl-1,2,4-triazole

C9H7FN4O2 — CID 58414461

IUPAC1-(2-fluoro-4-nitrophenyl)-5-methyl-1,2,4-triazole
SMILESCc1ncnn1-c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C9H7FN4O2/c1-6-11-5-12-13(6)9-3-2-7(14(15)16)4-8(9)10/h2-5H,1H3
InChIKeyTVSZVRDXWYYITJ-UHFFFAOYSA-N
MW222.18 g/mol
LogP1.62
Rot. Bonds2

About 1-(2-fluoro-4-nitrophenyl)-5-methyl-1,2,4-triazole

1-(2-fluoro-4-nitrophenyl)-5-methyl-1,2,4-triazole (PubChem CID 58414461) has the molecular formula C9H7FN4O2 and a molecular weight of 222.18 g/mol. Its IUPAC name is 1-(2-fluoro-4-nitrophenyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-fluoro-4-nitrophenyl)-5-methyl-1,2,4-triazole
PubChem CID58414461
Molecular FormulaC9H7FN4O2
Molecular Weight222.18 g/mol
Exact Mass222.06
IUPAC Name1-(2-fluoro-4-nitrophenyl)-5-methyl-1,2,4-triazole
SMILESCc1ncnn1-c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C9H7FN4O2/c1-6-11-5-12-13(6)9-3-2-7(14(15)16)4-8(9)10/h2-5H,1H3
InChIKeyTVSZVRDXWYYITJ-UHFFFAOYSA-N
XLogP1.62
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 51.62
H-Bond Donors ≤ 50
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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Related Compounds

5-methyl-1-(2-methyl-4-nitrophenyl)-1,2,4-triazole
CID 163942660
1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole
CID 134610331
1-(2-fluoro-4-nitrophenyl)pyrazole
CID 10703514
5-ethyl-1-(2-fluoro-4-nitrophenyl)triazol-4-amine
CID 79508837
1-[1-(2-fluoro-4-nitrophenyl)tetrazol-5-yl]-N-methylmethanamine
CID 62762967
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
1-(2-fluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)pyrazole
CID 132586316
1-(2-fluoro-4-nitrophenyl)pyridin-4-one
CID 86185931
ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636
2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322945
1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 2871886
[1-(2-fluoro-4-nitrophenyl)pyrrol-2-yl]methanol
CID 174455739

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-nitrophenyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 1-(2-fluoro-4-nitrophenyl)-5-methyl-1,2,4-triazole (CID 58414461) is 1-(2-fluoro-4-nitrophenyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 1-(2-fluoro-4-nitrophenyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 1-(2-fluoro-4-nitrophenyl)-5-methyl-1,2,4-triazole is Cc1ncnn1-c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 1-(2-fluoro-4-nitrophenyl)-5-methyl-1,2,4-triazole?
The InChIKey is TVSZVRDXWYYITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O2/c1-6-11-5-12-13(6)9-3-2-7(14(15)16)4-8(9)10/h2-5H,1H3.
What are the key properties of 1-(2-fluoro-4-nitrophenyl)-5-methyl-1,2,4-triazole?
1-(2-fluoro-4-nitrophenyl)-5-methyl-1,2,4-triazole has a molecular weight of 222.18 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-nitrophenyl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 58414461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).