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

C14H15N5O3S3 — CID 42943079

IUPAC3-[4-methyl-5-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCn1c(SCc2noc(-c3ccsc3)n2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C14H15N5O3S3/c1-19-12(10-3-5-25(20,21)8-10)16-17-14(19)24-7-11-15-13(22-18-11)9-2-4-23-6-9/h2,4,6,10H,3,5,7-8H2,1H3
InChIKeyCMVMUNNZNBVDIG-UHFFFAOYSA-N
MW397.51 g/mol
LogP2.12
Rot. Bonds5

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

3-[4-methyl-5-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (PubChem CID 42943079) has the molecular formula C14H15N5O3S3 and a molecular weight of 397.51 g/mol. Its IUPAC name is 3-[4-methyl-5-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-methyl-5-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
PubChem CID42943079
Molecular FormulaC14H15N5O3S3
Molecular Weight397.51 g/mol
Exact Mass397.03
IUPAC Name3-[4-methyl-5-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCn1c(SCc2noc(-c3ccsc3)n2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C14H15N5O3S3/c1-19-12(10-3-5-25(20,21)8-10)16-17-14(19)24-7-11-15-13(22-18-11)9-2-4-23-6-9/h2,4,6,10H,3,5,7-8H2,1H3
InChIKeyCMVMUNNZNBVDIG-UHFFFAOYSA-N
XLogP2.12
TPSA103.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-methyl-5-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (CID 42943079) is 3-[4-methyl-5-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-methyl-5-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-methyl-5-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is Cn1c(SCc2noc(-c3ccsc3)n2)nnc1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[4-methyl-5-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The InChIKey is CMVMUNNZNBVDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S3/c1-19-12(10-3-5-25(20,21)8-10)16-17-14(19)24-7-11-15-13(22-18-11)9-2-4-23-6-9/h2,4,6,10H,3,5,7-8H2,1H3.
What are the key properties of 3-[4-methyl-5-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
3-[4-methyl-5-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide has a molecular weight of 397.51 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 42943079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).