4-(3-chlorophenyl)-1-ethyl-1-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-ium

C17H25ClN5+ — CID 19691193

IUPAC4-(3-chlorophenyl)-1-ethyl-1-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-ium
SMILESCC[N+]1(CCCn2cncn2)CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H25ClN5/c1-2-23(10-4-7-22-15-19-14-20-22)11-8-21(9-12-23)17-6-3-5-16(18)13-17/h3,5-6,13-15H,2,4,7-12H2,1H3/q+1
InChIKeyGHMLXNNNZFCMIS-UHFFFAOYSA-N
MW334.87 g/mol
LogP2.68
Rot. Bonds6

About 4-(3-chlorophenyl)-1-ethyl-1-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-ium

4-(3-chlorophenyl)-1-ethyl-1-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-ium (PubChem CID 19691193) has the molecular formula C17H25ClN5+ and a molecular weight of 334.87 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-1-ethyl-1-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-ium.

Molecular Properties

Compound Name4-(3-chlorophenyl)-1-ethyl-1-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-ium
PubChem CID19691193
Molecular FormulaC17H25ClN5+
Molecular Weight334.87 g/mol
Exact Mass334.18
IUPAC Name4-(3-chlorophenyl)-1-ethyl-1-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-ium
SMILESCC[N+]1(CCCn2cncn2)CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H25ClN5/c1-2-23(10-4-7-22-15-19-14-20-22)11-8-21(9-12-23)17-6-3-5-16(18)13-17/h3,5-6,13-15H,2,4,7-12H2,1H3/q+1
InChIKeyGHMLXNNNZFCMIS-UHFFFAOYSA-N
XLogP2.68
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-(3-chlorophenyl)-1-ethyl-1-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-ium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-1-ethyl-1-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-ium?
The IUPAC name of 4-(3-chlorophenyl)-1-ethyl-1-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-ium (CID 19691193) is 4-(3-chlorophenyl)-1-ethyl-1-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-ium.
What is the SMILES notation for 4-(3-chlorophenyl)-1-ethyl-1-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-ium?
The canonical SMILES for 4-(3-chlorophenyl)-1-ethyl-1-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-ium is CC[N+]1(CCCn2cncn2)CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)-1-ethyl-1-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-ium?
The InChIKey is GHMLXNNNZFCMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN5/c1-2-23(10-4-7-22-15-19-14-20-22)11-8-21(9-12-23)17-6-3-5-16(18)13-17/h3,5-6,13-15H,2,4,7-12H2,1H3/q+1.
What are the key properties of 4-(3-chlorophenyl)-1-ethyl-1-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-ium?
4-(3-chlorophenyl)-1-ethyl-1-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-ium has a molecular weight of 334.87 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-1-ethyl-1-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-ium is sourced from PubChem (CID 19691193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).