1-[4-(4-methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

C15H18N6O3 — CID 122195187

IUPAC1-[4-(4-methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCc1ccc(N2CCN(C(=O)Cn3cnc([N+](=O)[O-])n3)CC2)cc1
InChIInChI=1S/C15H18N6O3/c1-12-2-4-13(5-3-12)18-6-8-19(9-7-18)14(22)10-20-11-16-15(17-20)21(23)24/h2-5,11H,6-10H2,1H3
InChIKeyKDQKAZQPISOPGY-UHFFFAOYSA-N
MW330.35 g/mol
LogP0.84
Rot. Bonds4

About 1-[4-(4-methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

1-[4-(4-methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 122195187) has the molecular formula C15H18N6O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID122195187
Molecular FormulaC15H18N6O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Name1-[4-(4-methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCc1ccc(N2CCN(C(=O)Cn3cnc([N+](=O)[O-])n3)CC2)cc1
InChIInChI=1S/C15H18N6O3/c1-12-2-4-13(5-3-12)18-6-8-19(9-7-18)14(22)10-20-11-16-15(17-20)21(23)24/h2-5,11H,6-10H2,1H3
InChIKeyKDQKAZQPISOPGY-UHFFFAOYSA-N
XLogP0.84
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-isopropylphenyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinamine
CID 24818921
2-(3-nitro-1,2,4-triazol-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 52280991
1-[3-(3-Nitro-1,2,4-triazol-1-yl)propyl]-4-[4-(trifluoromethyl)phenyl]piperazine;dihydrochloride
CID 56655652
1-(4-Methylphenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;dihydrochloride
CID 72204370
N-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 118732528
2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide
CID 122188138
N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 122188140
2-(3-Nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 122195186
1-[4-(4-fluorophenyl)piperazino]-2-(1H-1,2,4-triazol-1-yl)-1-ethanone
CID 4304418
1-[4-(2,6-dimethylphenyl)piperazino]-2-(1H-1,2,4-triazol-1-yl)-1-ethanone
CID 4593836
1-[4-(4-Chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 48737858
2-[4-[2-(3-Nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile
CID 122195188

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (CID 122195187) is 1-[4-(4-methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is Cc1ccc(N2CCN(C(=O)Cn3cnc([N+](=O)[O-])n3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is KDQKAZQPISOPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3/c1-12-2-4-13(5-3-12)18-6-8-19(9-7-18)14(22)10-20-11-16-15(17-20)21(23)24/h2-5,11H,6-10H2,1H3.
What are the key properties of 1-[4-(4-methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
1-[4-(4-methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 330.35 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 122195187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).