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

C17H17ClN4O3S2 — CID 46593733

IUPAC3-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCn1c(SCc2coc(-c3cccc(Cl)c3)n2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C17H17ClN4O3S2/c1-22-15(12-5-6-27(23,24)10-12)20-21-17(22)26-9-14-8-25-16(19-14)11-3-2-4-13(18)7-11/h2-4,7-8,12H,5-6,9-10H2,1H3
InChIKeyINZNHPSHDHCANU-UHFFFAOYSA-N
MW424.94 g/mol
LogP3.32
Rot. Bonds5

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

3-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (PubChem CID 46593733) has the molecular formula C17H17ClN4O3S2 and a molecular weight of 424.94 g/mol. Its IUPAC name is 3-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
PubChem CID46593733
Molecular FormulaC17H17ClN4O3S2
Molecular Weight424.94 g/mol
Exact Mass424.04
IUPAC Name3-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCn1c(SCc2coc(-c3cccc(Cl)c3)n2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C17H17ClN4O3S2/c1-22-15(12-5-6-27(23,24)10-12)20-21-17(22)26-9-14-8-25-16(19-14)11-3-2-4-13(18)7-11/h2-4,7-8,12H,5-6,9-10H2,1H3
InChIKeyINZNHPSHDHCANU-UHFFFAOYSA-N
XLogP3.32
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 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) is 3-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is Cn1c(SCc2coc(-c3cccc(Cl)c3)n2)nnc1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The InChIKey is INZNHPSHDHCANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3S2/c1-22-15(12-5-6-27(23,24)10-12)20-21-17(22)26-9-14-8-25-16(19-14)11-3-2-4-13(18)7-11/h2-4,7-8,12H,5-6,9-10H2,1H3.
What are the key properties of 3-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
3-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide has a molecular weight of 424.94 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 46593733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).