(1S)-1-[5-[(1-benzylimidazol-2-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

C23H25ClN6S — CID 51726333

IUPAC(1S)-1-[5-[(1-benzylimidazol-2-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESC[C@@H](c1nnc(SCc2nccn2Cc2ccccc2)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C23H25ClN6S/c1-17(28(2)3)22-26-27-23(30(22)20-11-9-19(24)10-12-20)31-16-21-25-13-14-29(21)15-18-7-5-4-6-8-18/h4-14,17H,15-16H2,1-3H3/t17-/m0/s1
InChIKeyIPMZHBCWRFPXDL-KRWDZBQOSA-N
MW453.02 g/mol
LogP5.08
Rot. Bonds8

About (1S)-1-[5-[(1-benzylimidazol-2-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

(1S)-1-[5-[(1-benzylimidazol-2-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (PubChem CID 51726333) has the molecular formula C23H25ClN6S and a molecular weight of 453.02 g/mol. Its IUPAC name is (1S)-1-[5-[(1-benzylimidazol-2-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name(1S)-1-[5-[(1-benzylimidazol-2-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
PubChem CID51726333
Molecular FormulaC23H25ClN6S
Molecular Weight453.02 g/mol
Exact Mass452.15
IUPAC Name(1S)-1-[5-[(1-benzylimidazol-2-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESC[C@@H](c1nnc(SCc2nccn2Cc2ccccc2)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C23H25ClN6S/c1-17(28(2)3)22-26-27-23(30(22)20-11-9-19(24)10-12-20)31-16-21-25-13-14-29(21)15-18-7-5-4-6-8-18/h4-14,17H,15-16H2,1-3H3/t17-/m0/s1
InChIKeyIPMZHBCWRFPXDL-KRWDZBQOSA-N
XLogP5.08
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.02
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[5-[(1-benzylimidazol-2-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine 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

(1R)-1-[4-(4-chlorophenyl)-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 25352259
1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 17476688
3-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 40953231
1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2494503
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 41029847
1-(4-benzylpiperidin-1-yl)-2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40935707
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40521037
(1R)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249760
(1S)-1-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 93240469
(2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 2494053
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2493818
1-benzyl-2-[(4-chlorophenyl)methylsulfanyl]imidazole
CID 788065

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(1-benzylimidazol-2-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of (1S)-1-[5-[(1-benzylimidazol-2-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (CID 51726333) is (1S)-1-[5-[(1-benzylimidazol-2-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for (1S)-1-[5-[(1-benzylimidazol-2-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for (1S)-1-[5-[(1-benzylimidazol-2-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is C[C@@H](c1nnc(SCc2nccn2Cc2ccccc2)n1-c1ccc(Cl)cc1)N(C)C.
What is the InChIKey of (1S)-1-[5-[(1-benzylimidazol-2-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The InChIKey is IPMZHBCWRFPXDL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25ClN6S/c1-17(28(2)3)22-26-27-23(30(22)20-11-9-19(24)10-12-20)31-16-21-25-13-14-29(21)15-18-7-5-4-6-8-18/h4-14,17H,15-16H2,1-3H3/t17-/m0/s1.
What are the key properties of (1S)-1-[5-[(1-benzylimidazol-2-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
(1S)-1-[5-[(1-benzylimidazol-2-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine has a molecular weight of 453.02 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(1-benzylimidazol-2-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 51726333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).