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

C15H18N6O4 — CID 60519306

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cn3cnc([N+](=O)[O-])n3)CC2)cc1
InChIInChI=1S/C15H18N6O4/c1-25-13-4-2-12(3-5-13)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
InChIKeyPBJDFUCZCPEIAI-UHFFFAOYSA-N
MW346.35 g/mol
LogP0.54
Rot. Bonds5

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

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 60519306) has the molecular formula C15H18N6O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID60519306
Molecular FormulaC15H18N6O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cn3cnc([N+](=O)[O-])n3)CC2)cc1
InChIInChI=1S/C15H18N6O4/c1-25-13-4-2-12(3-5-13)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
InChIKeyPBJDFUCZCPEIAI-UHFFFAOYSA-N
XLogP0.54
TPSA106.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

1-[4-(4-methoxyphenyl)piperazino]-2-(1H-1,2,4-triazol-1-yl)-1-ethanone
CID 1474447
N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749626
1-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 24791105
2-(3-nitro-1,2,4-triazol-1-yl)-N-(4-phenoxyphenyl)acetamide
CID 52280989
1-(4-Methoxyphenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;dihydrochloride
CID 72204372
N-[4-(4-fluorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 122188136
N-[4-(4-fluorophenoxy)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
CID 145966121
3-(3-nitro-1,2,4-triazol-1-yl)-N-(4-phenoxyphenyl)propanamide
CID 145978792
N-(2-methoxyphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 698772
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 53500892
[4-(4-methoxyphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 595581
N,1-bis(4-methoxyphenyl)-N-methyl-1,2,4-triazole-3-carboxamide
CID 176162854

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (CID 60519306) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is COc1ccc(N2CCN(C(=O)Cn3cnc([N+](=O)[O-])n3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is PBJDFUCZCPEIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O4/c1-25-13-4-2-12(3-5-13)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-methoxyphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 346.35 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 60519306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).