3-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide

C13H14ClN3O2S2 — CID 42892070

IUPAC3-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide
SMILESCc1ccc(-n2cnnc2SC2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C13H14ClN3O2S2/c1-9-2-3-10(6-12(9)14)17-8-15-16-13(17)20-11-4-5-21(18,19)7-11/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyZTUCDACRQJEVDV-UHFFFAOYSA-N
MW343.86 g/mol
LogP2.51
Rot. Bonds3

About 3-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide

3-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide (PubChem CID 42892070) has the molecular formula C13H14ClN3O2S2 and a molecular weight of 343.86 g/mol. Its IUPAC name is 3-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide
PubChem CID42892070
Molecular FormulaC13H14ClN3O2S2
Molecular Weight343.86 g/mol
Exact Mass343.02
IUPAC Name3-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide
SMILESCc1ccc(-n2cnnc2SC2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C13H14ClN3O2S2/c1-9-2-3-10(6-12(9)14)17-8-15-16-13(17)20-11-4-5-21(18,19)7-11/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyZTUCDACRQJEVDV-UHFFFAOYSA-N
XLogP2.51
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide with MolForge

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Related Compounds

3-(2-Chloro-benzylsulfanyl)-4-phenyl-4H-[1,2,4]triazole
CID 672557
2-((4-(3-chloro-4-methylphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 16227562
N-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide
CID 16253744
3-[(3-Chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 496959
1-[5-Chloro-2-(cyclopropylmethylsulfonylmethyl)phenyl]-1,2,4-triazole
CID 122142715
4-[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-methylsulfanyl-1,2,4-triazole
CID 147325894
3-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7257752
4-(3-chlorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 9533504
4-(3-chlorophenyl)-3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 9533505
4-(3-Chlorophenyl)-3-[1-(4-fluorophenyl)ethylsulfanyl]-1,2,4-triazole
CID 16308261
4-(3-Chloro-4-methylphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 16322602
3-[(2-Chloro-4-fluorophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazole
CID 17955866

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide (CID 42892070) is 3-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide is Cc1ccc(-n2cnnc2SC2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 3-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide?
The InChIKey is ZTUCDACRQJEVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S2/c1-9-2-3-10(6-12(9)14)17-8-15-16-13(17)20-11-4-5-21(18,19)7-11/h2-3,6,8,11H,4-5,7H2,1H3.
What are the key properties of 3-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide?
3-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide has a molecular weight of 343.86 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide is sourced from PubChem (CID 42892070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).