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

C13H15FN6O2 — CID 3703880

IUPAC1-(4-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine
SMILESCn1nc([N+](=O)[O-])nc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C13H15FN6O2/c1-17-13(15-12(16-17)20(21)22)19-8-6-18(7-9-19)11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3
InChIKeyCBEIWCMKEULQDG-UHFFFAOYSA-N
MW306.30 g/mol
LogP1.19
Rot. Bonds3

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

1-(4-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine (PubChem CID 3703880) has the molecular formula C13H15FN6O2 and a molecular weight of 306.30 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine
PubChem CID3703880
Molecular FormulaC13H15FN6O2
Molecular Weight306.30 g/mol
Exact Mass306.12
IUPAC Name1-(4-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine
SMILESCn1nc([N+](=O)[O-])nc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C13H15FN6O2/c1-17-13(15-12(16-17)20(21)22)19-8-6-18(7-9-19)11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3
InChIKeyCBEIWCMKEULQDG-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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Related Compounds

5-[4-(4-fluorophenyl)piperazino]-1-methyl-1H-1,2,4-triazol-3-amine
CID 2764707
1-(4-Methylphenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;dihydrochloride
CID 72204370
3-[4-(4-fluorophenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
CID 2764705
1-(2,4-difluorophenyl)-4-(1H-1,2,4-triazol-5-yl)piperazine
CID 117848972
1-(4-Fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]piperazine
CID 117849159
1-[(1,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)-2-methylpiperazine
CID 123951238
1-(3,5-Difluorophenyl)-3-nitro-1,2,4-triazole
CID 124104801
1-(3,4-Difluorophenyl)-3-nitro-1,2,4-triazole
CID 134589470
1-(4-Fluorophenyl)-3-nitro-1H-1,2,4-triazole
CID 134589646
5-N-(4-fluorophenyl)-3-N,5-N,4-trimethyl-3-N-(3-nitrophenyl)-1,2,4-triazole-3,5-diamine
CID 140128366
N-(4-fluorophenyl)-N,4-dimethyl-5-piperidin-1-yl-1,2,4-triazol-3-amine
CID 140128400
3-Nitro-4-phenyl-4h-1,2,4-triazole
CID 129873658

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine?
The IUPAC name of 1-(4-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine (CID 3703880) is 1-(4-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine?
The canonical SMILES for 1-(4-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine is Cn1nc([N+](=O)[O-])nc1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine?
The InChIKey is CBEIWCMKEULQDG-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)11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine?
1-(4-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-(4-fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine is sourced from PubChem (CID 3703880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).