4-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiane 1,1-dioxide

C20H20ClN3O2S2 — CID 71858549

IUPAC4-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiane 1,1-dioxide
SMILESCc1cccc(-n2c(SC3CCS(=O)(=O)CC3)nnc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H20ClN3O2S2/c1-14-3-2-4-17(13-14)24-19(15-5-7-16(21)8-6-15)22-23-20(24)27-18-9-11-28(25,26)12-10-18/h2-8,13,18H,9-12H2,1H3
InChIKeyBOODGAGYYXPTJA-UHFFFAOYSA-N
MW433.99 g/mol
LogP4.57
Rot. Bonds4

About 4-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiane 1,1-dioxide

4-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiane 1,1-dioxide (PubChem CID 71858549) has the molecular formula C20H20ClN3O2S2 and a molecular weight of 433.99 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiane 1,1-dioxide
PubChem CID71858549
Molecular FormulaC20H20ClN3O2S2
Molecular Weight433.99 g/mol
Exact Mass433.07
IUPAC Name4-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiane 1,1-dioxide
SMILESCc1cccc(-n2c(SC3CCS(=O)(=O)CC3)nnc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H20ClN3O2S2/c1-14-3-2-4-17(13-14)24-19(15-5-7-16(21)8-6-15)22-23-20(24)27-18-9-11-28(25,26)12-10-18/h2-8,13,18H,9-12H2,1H3
InChIKeyBOODGAGYYXPTJA-UHFFFAOYSA-N
XLogP4.57
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.99
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiane 1,1-dioxide with MolForge

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Related Compounds

(3R)-3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2600863
1-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2600857
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 4580241
3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 27908422
3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 8011841
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7175397
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 52633740
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 126104943
6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133433030
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 126107768

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiane 1,1-dioxide?
The IUPAC name of 4-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiane 1,1-dioxide (CID 71858549) is 4-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiane 1,1-dioxide is Cc1cccc(-n2c(SC3CCS(=O)(=O)CC3)nnc2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiane 1,1-dioxide?
The InChIKey is BOODGAGYYXPTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S2/c1-14-3-2-4-17(13-14)24-19(15-5-7-16(21)8-6-15)22-23-20(24)27-18-9-11-28(25,26)12-10-18/h2-8,13,18H,9-12H2,1H3.
What are the key properties of 4-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiane 1,1-dioxide?
4-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiane 1,1-dioxide has a molecular weight of 433.99 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiane 1,1-dioxide is sourced from PubChem (CID 71858549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).