4-(2-fluoro-3-nitrophenyl)-2-methyltriazole

C9H7FN4O2 — CID 175500139

IUPAC4-(2-fluoro-3-nitrophenyl)-2-methyltriazole
SMILESCn1ncc(-c2cccc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C9H7FN4O2/c1-13-11-5-7(12-13)6-3-2-4-8(9(6)10)14(15)16/h2-5H,1H3
InChIKeySKWUOQSGHPWUOL-UHFFFAOYSA-N
MW222.18 g/mol
LogP1.53
Rot. Bonds2

About 4-(2-fluoro-3-nitrophenyl)-2-methyltriazole

4-(2-fluoro-3-nitrophenyl)-2-methyltriazole (PubChem CID 175500139) has the molecular formula C9H7FN4O2 and a molecular weight of 222.18 g/mol. Its IUPAC name is 4-(2-fluoro-3-nitrophenyl)-2-methyltriazole.

Molecular Properties

Compound Name4-(2-fluoro-3-nitrophenyl)-2-methyltriazole
PubChem CID175500139
Molecular FormulaC9H7FN4O2
Molecular Weight222.18 g/mol
Exact Mass222.06
IUPAC Name4-(2-fluoro-3-nitrophenyl)-2-methyltriazole
SMILESCn1ncc(-c2cccc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C9H7FN4O2/c1-13-11-5-7(12-13)6-3-2-4-8(9(6)10)14(15)16/h2-5H,1H3
InChIKeySKWUOQSGHPWUOL-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
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

4-(2-fluoro-3-nitrophenyl)-2,5-dimethylpyridazin-3-one
CID 175507495
1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene
CID 134617355
6-(2-fluoro-3-nitrophenyl)imidazo[2,1-b][1,3]thiazole
CID 54770031
1-(2,6-dichlorophenyl)-2-fluoro-3-nitrobenzene
CID 119007627
2-fluoro-1-nitro-3-propan-2-ylbenzene
CID 59860466
2-(2,3-difluorophenyl)-4-methyl-5-nitropyridine
CID 170837722
1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene
CID 134620271
3-fluoro-2-(2-fluoro-3-nitrophenyl)aniline
CID 175739955
2-fluoro-3-nitrobenzenethiol
CID 150966196
2-fluoro-N,N-dimethyl-3-nitroaniline
CID 131699647
tert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate
CID 164902810
tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate
CID 177347327

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-3-nitrophenyl)-2-methyltriazole?
The IUPAC name of 4-(2-fluoro-3-nitrophenyl)-2-methyltriazole (CID 175500139) is 4-(2-fluoro-3-nitrophenyl)-2-methyltriazole.
What is the SMILES notation for 4-(2-fluoro-3-nitrophenyl)-2-methyltriazole?
The canonical SMILES for 4-(2-fluoro-3-nitrophenyl)-2-methyltriazole is Cn1ncc(-c2cccc([N+](=O)[O-])c2F)n1.
What is the InChIKey of 4-(2-fluoro-3-nitrophenyl)-2-methyltriazole?
The InChIKey is SKWUOQSGHPWUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O2/c1-13-11-5-7(12-13)6-3-2-4-8(9(6)10)14(15)16/h2-5H,1H3.
What are the key properties of 4-(2-fluoro-3-nitrophenyl)-2-methyltriazole?
4-(2-fluoro-3-nitrophenyl)-2-methyltriazole has a molecular weight of 222.18 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-3-nitrophenyl)-2-methyltriazole is sourced from PubChem (CID 175500139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).