[4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone

C23H24N5OS+ — CID 9181974

IUPAC[4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C23H23N5OS/c29-23(27-12-10-26(11-13-27)15-19-9-14-30-17-19)20-7-5-18(6-8-20)16-28-22-4-2-1-3-21(22)24-25-28/h1-9,14,17H,10-13,15-16H2/p+1
InChIKeyJBFPPOSRECRTBV-UHFFFAOYSA-O
MW418.55 g/mol
LogP2.08
Rot. Bonds5

About [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone

[4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 9181974) has the molecular formula C23H24N5OS+ and a molecular weight of 418.55 g/mol. Its IUPAC name is [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name[4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID9181974
Molecular FormulaC23H24N5OS+
Molecular Weight418.55 g/mol
Exact Mass418.17
IUPAC Name[4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C23H23N5OS/c29-23(27-12-10-26(11-13-27)15-19-9-14-30-17-19)20-7-5-18(6-8-20)16-28-22-4-2-1-3-21(22)24-25-28/h1-9,14,17H,10-13,15-16H2/p+1
InChIKeyJBFPPOSRECRTBV-UHFFFAOYSA-O
XLogP2.08
TPSA55.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone 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-(benzotriazol-1-ylmethyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 8967221
(5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9180582
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(benzotriazol-1-yl)acetate
CID 55374047
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9180908
1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
N,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide
CID 9180500
[4-(benzotriazol-1-ylmethylamino)phenyl]-piperidin-1-ylmethanone
CID 12669213
[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
[4-(benzotriazol-1-ylmethyl)phenyl] acetate
CID 89269393
2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione
CID 9181394

Frequently Asked Questions

What is the IUPAC name of [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 9181974) is [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone is O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CC[NH+](Cc2ccsc2)CC1.
What is the InChIKey of [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is JBFPPOSRECRTBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N5OS/c29-23(27-12-10-26(11-13-27)15-19-9-14-30-17-19)20-7-5-18(6-8-20)16-28-22-4-2-1-3-21(22)24-25-28/h1-9,14,17H,10-13,15-16H2/p+1.
What are the key properties of [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
[4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 418.55 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9181974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).