1-(2-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine

C13H15FN6O2 — CID 3742790

IUPAC1-(2-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine
SMILESCn1nc([N+](=O)[O-])nc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C13H15FN6O2/c1-17-13(15-12(16-17)20(21)22)19-8-6-18(7-9-19)11-5-3-2-4-10(11)14/h2-5H,6-9H2,1H3
InChIKeyPGRBLLZFBLBIAI-UHFFFAOYSA-N
MW306.30 g/mol
LogP1.19
Rot. Bonds3

About 1-(2-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine

1-(2-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine (PubChem CID 3742790) has the molecular formula C13H15FN6O2 and a molecular weight of 306.30 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine
PubChem CID3742790
Molecular FormulaC13H15FN6O2
Molecular Weight306.30 g/mol
Exact Mass306.12
IUPAC Name1-(2-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine
SMILESCn1nc([N+](=O)[O-])nc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C13H15FN6O2/c1-17-13(15-12(16-17)20(21)22)19-8-6-18(7-9-19)11-5-3-2-4-10(11)14/h2-5H,6-9H2,1H3
InChIKeyPGRBLLZFBLBIAI-UHFFFAOYSA-N
XLogP1.19
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(2-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine?
The IUPAC name of 1-(2-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine (CID 3742790) is 1-(2-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine.
What is the SMILES notation for 1-(2-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine?
The canonical SMILES for 1-(2-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine is Cn1nc([N+](=O)[O-])nc1N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-(2-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine?
The InChIKey is PGRBLLZFBLBIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN6O2/c1-17-13(15-12(16-17)20(21)22)19-8-6-18(7-9-19)11-5-3-2-4-10(11)14/h2-5H,6-9H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine?
1-(2-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine has a molecular weight of 306.30 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine is sourced from PubChem (CID 3742790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).