2-[5-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methylsulfonyl]thiophen-2-yl]pyridine

C19H15ClN4O2S3 — CID 159890199

IUPAC2-[5-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methylsulfonyl]thiophen-2-yl]pyridine
SMILESO=S(=O)(Cc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C19H15ClN4O2S3/c20-14-6-4-13(5-7-14)11-27-19-22-17(23-24-19)12-29(25,26)18-9-8-16(28-18)15-3-1-2-10-21-15/h1-10H,11-12H2,(H,22,23,24)
InChIKeyNUQRDBIZFITHGR-UHFFFAOYSA-N
MW463.01 g/mol
LogP4.85
Rot. Bonds7

About 2-[5-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methylsulfonyl]thiophen-2-yl]pyridine

2-[5-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methylsulfonyl]thiophen-2-yl]pyridine (PubChem CID 159890199) has the molecular formula C19H15ClN4O2S3 and a molecular weight of 463.01 g/mol. Its IUPAC name is 2-[5-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methylsulfonyl]thiophen-2-yl]pyridine.

Molecular Properties

Compound Name2-[5-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methylsulfonyl]thiophen-2-yl]pyridine
PubChem CID159890199
Molecular FormulaC19H15ClN4O2S3
Molecular Weight463.01 g/mol
Exact Mass462.00
IUPAC Name2-[5-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methylsulfonyl]thiophen-2-yl]pyridine
SMILESO=S(=O)(Cc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C19H15ClN4O2S3/c20-14-6-4-13(5-7-14)11-27-19-22-17(23-24-19)12-29(25,26)18-9-8-16(28-18)15-3-1-2-10-21-15/h1-10H,11-12H2,(H,22,23,24)
InChIKeyNUQRDBIZFITHGR-UHFFFAOYSA-N
XLogP4.85
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.01
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methylsulfonyl]thiophen-2-yl]pyridine 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

5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 91679119
5-[(4-chlorophenoxy)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 29316799
3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-methylphenyl)methyl]-1H-1,2,4-triazole
CID 91679091
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole
CID 91679097
2-[5-(trifluoromethylsulfonyl)thiophen-2-yl]pyridine
CID 70975076
3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole
CID 2303295
5-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]thiophene-2-sulfonamide
CID 2738724
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)methanesulfonamide
CID 3425381
2-(4-chlorophenyl)-4-methyl-6-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine
CID 166232921
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 2438363
4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 17452850
5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 8634798

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methylsulfonyl]thiophen-2-yl]pyridine?
The IUPAC name of 2-[5-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methylsulfonyl]thiophen-2-yl]pyridine (CID 159890199) is 2-[5-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methylsulfonyl]thiophen-2-yl]pyridine.
What is the SMILES notation for 2-[5-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methylsulfonyl]thiophen-2-yl]pyridine?
The canonical SMILES for 2-[5-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methylsulfonyl]thiophen-2-yl]pyridine is O=S(=O)(Cc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1ccc(-c2ccccn2)s1.
What is the InChIKey of 2-[5-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methylsulfonyl]thiophen-2-yl]pyridine?
The InChIKey is NUQRDBIZFITHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2S3/c20-14-6-4-13(5-7-14)11-27-19-22-17(23-24-19)12-29(25,26)18-9-8-16(28-18)15-3-1-2-10-21-15/h1-10H,11-12H2,(H,22,23,24).
What are the key properties of 2-[5-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methylsulfonyl]thiophen-2-yl]pyridine?
2-[5-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methylsulfonyl]thiophen-2-yl]pyridine has a molecular weight of 463.01 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methylsulfonyl]thiophen-2-yl]pyridine is sourced from PubChem (CID 159890199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).