3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide

C14H16ClN3O2S2 — CID 46672953

IUPAC3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCn1c(SCc2cccc(Cl)c2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClN3O2S2/c1-18-13(11-5-6-22(19,20)9-11)16-17-14(18)21-8-10-3-2-4-12(15)7-10/h2-4,7,11H,5-6,8-9H2,1H3
InChIKeyKTYSIFHUCZYDNB-UHFFFAOYSA-N
MW357.89 g/mol
LogP2.66
Rot. Bonds4

About 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide

3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (PubChem CID 46672953) has the molecular formula C14H16ClN3O2S2 and a molecular weight of 357.89 g/mol. Its IUPAC name is 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
PubChem CID46672953
Molecular FormulaC14H16ClN3O2S2
Molecular Weight357.89 g/mol
Exact Mass357.04
IUPAC Name3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCn1c(SCc2cccc(Cl)c2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClN3O2S2/c1-18-13(11-5-6-22(19,20)9-11)16-17-14(18)21-8-10-3-2-4-12(15)7-10/h2-4,7,11H,5-6,8-9H2,1H3
InChIKeyKTYSIFHUCZYDNB-UHFFFAOYSA-N
XLogP2.66
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide with MolForge

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Related Compounds

3-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 46593733
3-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 17469740
3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 46596642
3-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 51237315
4-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 46675791
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 9389439
3-[(3-chlorophenyl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine
CID 7710477
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41081972
1-(3,4-dimethylphenyl)-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41048448
3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 17473541
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9389724
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9389728

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (CID 46672953) is 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is Cn1c(SCc2cccc(Cl)c2)nnc1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The InChIKey is KTYSIFHUCZYDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S2/c1-18-13(11-5-6-22(19,20)9-11)16-17-14(18)21-8-10-3-2-4-12(15)7-10/h2-4,7,11H,5-6,8-9H2,1H3.
What are the key properties of 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide has a molecular weight of 357.89 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 46672953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).