[4-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-thiophen-2-ylmethanone

C17H16ClN5OS — CID 50879793

IUPAC[4-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2ccc(-n3cnnc3)cc2Cl)CC1
InChIInChI=1S/C17H16ClN5OS/c18-14-10-13(23-11-19-20-12-23)3-4-15(14)21-5-7-22(8-6-21)17(24)16-2-1-9-25-16/h1-4,9-12H,5-8H2
InChIKeyVBVLJYKZMGNQEG-UHFFFAOYSA-N
MW373.87 g/mol
LogP2.94
Rot. Bonds3

About [4-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 50879793) has the molecular formula C17H16ClN5OS and a molecular weight of 373.87 g/mol. Its IUPAC name is [4-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID50879793
Molecular FormulaC17H16ClN5OS
Molecular Weight373.87 g/mol
Exact Mass373.08
IUPAC Name[4-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2ccc(-n3cnnc3)cc2Cl)CC1
InChIInChI=1S/C17H16ClN5OS/c18-14-10-13(23-11-19-20-12-23)3-4-15(14)21-5-7-22(8-6-21)17(24)16-2-1-9-25-16/h1-4,9-12H,5-8H2
InChIKeyVBVLJYKZMGNQEG-UHFFFAOYSA-N
XLogP2.94
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [4-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-thiophen-2-ylmethanone 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

[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 113076911
[4-(2,3-dichlorophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 113080481
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17116228
2-(4-chlorophenyl)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 2994393
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,5-dimethylbenzamide
CID 1295105
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide
CID 5213764
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 3262820
4-chloro-2-phenyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 2958911
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide
CID 4317842
[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 133370657
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3450641

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 50879793) is [4-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(c2ccc(-n3cnnc3)cc2Cl)CC1.
What is the InChIKey of [4-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is VBVLJYKZMGNQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5OS/c18-14-10-13(23-11-19-20-12-23)3-4-15(14)21-5-7-22(8-6-21)17(24)16-2-1-9-25-16/h1-4,9-12H,5-8H2.
What are the key properties of [4-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 373.87 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 50879793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).