1-(3-fluoro-5-nitrophenyl)-3,5-dimethyl-1,2,4-triazole

C10H9FN4O2 — CID 80749179

IUPAC1-(3-fluoro-5-nitrophenyl)-3,5-dimethyl-1,2,4-triazole
SMILESCc1nc(C)n(-c2cc(F)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C10H9FN4O2/c1-6-12-7(2)14(13-6)9-3-8(11)4-10(5-9)15(16)17/h3-5H,1-2H3
InChIKeyKCBVNPGFKYDGHR-UHFFFAOYSA-N
MW236.21 g/mol
LogP1.93
Rot. Bonds2

About 1-(3-fluoro-5-nitrophenyl)-3,5-dimethyl-1,2,4-triazole

1-(3-fluoro-5-nitrophenyl)-3,5-dimethyl-1,2,4-triazole (PubChem CID 80749179) has the molecular formula C10H9FN4O2 and a molecular weight of 236.21 g/mol. Its IUPAC name is 1-(3-fluoro-5-nitrophenyl)-3,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-fluoro-5-nitrophenyl)-3,5-dimethyl-1,2,4-triazole
PubChem CID80749179
Molecular FormulaC10H9FN4O2
Molecular Weight236.21 g/mol
Exact Mass236.07
IUPAC Name1-(3-fluoro-5-nitrophenyl)-3,5-dimethyl-1,2,4-triazole
SMILESCc1nc(C)n(-c2cc(F)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C10H9FN4O2/c1-6-12-7(2)14(13-6)9-3-8(11)4-10(5-9)15(16)17/h3-5H,1-2H3
InChIKeyKCBVNPGFKYDGHR-UHFFFAOYSA-N
XLogP1.93
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 51.93
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

1-(3-fluoro-5-nitrophenyl)-5-methylpyrazol-3-amine
CID 107335746
4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole
CID 80749088
1-(3-fluoro-5-nitrophenyl)imidazole
CID 80748579
methyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate
CID 107335574
1-(3-fluoro-5-nitrophenyl)pyrrolidine
CID 22636164
5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine
CID 62679220
4-(3-fluoro-5-nitrophenyl)-2,2,6,6-tetramethylmorpholine
CID 102745011
1-(3-fluoro-5-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115093
1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine
CID 80748110
methyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 107335673
4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione
CID 80748576
methyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699097

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-nitrophenyl)-3,5-dimethyl-1,2,4-triazole?
The IUPAC name of 1-(3-fluoro-5-nitrophenyl)-3,5-dimethyl-1,2,4-triazole (CID 80749179) is 1-(3-fluoro-5-nitrophenyl)-3,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 1-(3-fluoro-5-nitrophenyl)-3,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 1-(3-fluoro-5-nitrophenyl)-3,5-dimethyl-1,2,4-triazole is Cc1nc(C)n(-c2cc(F)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-(3-fluoro-5-nitrophenyl)-3,5-dimethyl-1,2,4-triazole?
The InChIKey is KCBVNPGFKYDGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O2/c1-6-12-7(2)14(13-6)9-3-8(11)4-10(5-9)15(16)17/h3-5H,1-2H3.
What are the key properties of 1-(3-fluoro-5-nitrophenyl)-3,5-dimethyl-1,2,4-triazole?
1-(3-fluoro-5-nitrophenyl)-3,5-dimethyl-1,2,4-triazole has a molecular weight of 236.21 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-nitrophenyl)-3,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 80749179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).