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

C14H20N4O2S3 — CID 42951107

IUPAC3-[4-methyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCCCc1nc(CSc2nnc(C3CCS(=O)(=O)C3)n2C)cs1
InChIInChI=1S/C14H20N4O2S3/c1-3-4-12-15-11(7-21-12)8-22-14-17-16-13(18(14)2)10-5-6-23(19,20)9-10/h7,10H,3-6,8-9H2,1-2H3
InChIKeyGWJBPYNOKDFLHK-UHFFFAOYSA-N
MW372.54 g/mol
LogP2.42
Rot. Bonds6

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

3-[4-methyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (PubChem CID 42951107) has the molecular formula C14H20N4O2S3 and a molecular weight of 372.54 g/mol. Its IUPAC name is 3-[4-methyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-methyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
PubChem CID42951107
Molecular FormulaC14H20N4O2S3
Molecular Weight372.54 g/mol
Exact Mass372.07
IUPAC Name3-[4-methyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCCCc1nc(CSc2nnc(C3CCS(=O)(=O)C3)n2C)cs1
InChIInChI=1S/C14H20N4O2S3/c1-3-4-12-15-11(7-21-12)8-22-14-17-16-13(18(14)2)10-5-6-23(19,20)9-10/h7,10H,3-6,8-9H2,1-2H3
InChIKeyGWJBPYNOKDFLHK-UHFFFAOYSA-N
XLogP2.42
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-methyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (CID 42951107) is 3-[4-methyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-methyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-methyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is CCCc1nc(CSc2nnc(C3CCS(=O)(=O)C3)n2C)cs1.
What is the InChIKey of 3-[4-methyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The InChIKey is GWJBPYNOKDFLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S3/c1-3-4-12-15-11(7-21-12)8-22-14-17-16-13(18(14)2)10-5-6-23(19,20)9-10/h7,10H,3-6,8-9H2,1-2H3.
What are the key properties of 3-[4-methyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
3-[4-methyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide has a molecular weight of 372.54 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 42951107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).