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

C14H14Cl2N6O3 — CID 122195185

IUPAC1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H14Cl2N6O3/c15-11-2-1-10(7-12(11)16)19-3-5-20(6-4-19)13(23)8-21-9-17-14(18-21)22(24)25/h1-2,7,9H,3-6,8H2
InChIKeyFIWITEJNPVPGKG-UHFFFAOYSA-N
MW385.21 g/mol
LogP1.84
Rot. Bonds4

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

1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 122195185) has the molecular formula C14H14Cl2N6O3 and a molecular weight of 385.21 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID122195185
Molecular FormulaC14H14Cl2N6O3
Molecular Weight385.21 g/mol
Exact Mass384.05
IUPAC Name1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H14Cl2N6O3/c15-11-2-1-10(7-12(11)16)19-3-5-20(6-4-19)13(23)8-21-9-17-14(18-21)22(24)25/h1-2,7,9H,3-6,8H2
InChIKeyFIWITEJNPVPGKG-UHFFFAOYSA-N
XLogP1.84
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 51.84
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'}

Analyze 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dichlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 757113
N-(2,3-dichlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056533
N-(3-chlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 22422620
1-(3,4-Dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride
CID 90665118
N-(4-chlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056532
1-[4-(4-Chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 48737858
N-(3-chloro-4-fluorophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 3111024
1-[4-(2-Chlorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 45809827
N-(2,4-dichlorophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 749082
N-(3,4-dichlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 804065
N-(3,4-dichlorophenyl)-2-(tetrazol-1-yl)acetamide
CID 2565140
N-(2,3-dichlorophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 3111023

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (CID 122195185) is 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is FIWITEJNPVPGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N6O3/c15-11-2-1-10(7-12(11)16)19-3-5-20(6-4-19)13(23)8-21-9-17-14(18-21)22(24)25/h1-2,7,9H,3-6,8H2.
What are the key properties of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 385.21 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 122195185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).