1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

C22H23FN6S — CID 17476688

IUPAC1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESCC(c1nnc(SCc2ccc(-n3cccn3)cc2)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C22H23FN6S/c1-16(27(2)3)21-25-26-22(29(21)20-11-7-18(23)8-12-20)30-15-17-5-9-19(10-6-17)28-14-4-13-24-28/h4-14,16H,15H2,1-3H3
InChIKeyJBTSNCMRXWYFBA-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.51
Rot. Bonds7

About 1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (PubChem CID 17476688) has the molecular formula C22H23FN6S and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
PubChem CID17476688
Molecular FormulaC22H23FN6S
Molecular Weight422.53 g/mol
Exact Mass422.17
IUPAC Name1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESCC(c1nnc(SCc2ccc(-n3cccn3)cc2)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C22H23FN6S/c1-16(27(2)3)21-25-26-22(29(21)20-11-7-18(23)8-12-20)30-15-17-5-9-19(10-6-17)28-14-4-13-24-28/h4-14,16H,15H2,1-3H3
InChIKeyJBTSNCMRXWYFBA-UHFFFAOYSA-N
XLogP4.51
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-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-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249760
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7249747
(1R)-1-[4-(4-fluorophenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249793
3-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249781
3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249783
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7257035
[(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249823
(1S)-1-[5-[(1-benzylimidazol-2-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 51726333
(1R)-1-[5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7257085
2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7249581
(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7256939
1-[5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 42948953

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of 1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (CID 17476688) is 1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for 1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is CC(c1nnc(SCc2ccc(-n3cccn3)cc2)n1-c1ccc(F)cc1)N(C)C.
What is the InChIKey of 1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The InChIKey is JBTSNCMRXWYFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6S/c1-16(27(2)3)21-25-26-22(29(21)20-11-7-18(23)8-12-20)30-15-17-5-9-19(10-6-17)28-14-4-13-24-28/h4-14,16H,15H2,1-3H3.
What are the key properties of 1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine has a molecular weight of 422.53 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 17476688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).