4-propyl-3-[[5-(propylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one

C11H18N6OS2 — CID 62882780

IUPAC4-propyl-3-[[5-(propylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCNc1snnc1CSc1n[nH]c(=O)n1CCC
InChIInChI=1S/C11H18N6OS2/c1-3-5-12-9-8(13-16-20-9)7-19-11-15-14-10(18)17(11)6-4-2/h12H,3-7H2,1-2H3,(H,14,18)
InChIKeySOTQPDGPEZPEKV-UHFFFAOYSA-N
MW314.44 g/mol
LogP1.95
Rot. Bonds8

About 4-propyl-3-[[5-(propylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one

4-propyl-3-[[5-(propylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 62882780) has the molecular formula C11H18N6OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 4-propyl-3-[[5-(propylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-propyl-3-[[5-(propylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID62882780
Molecular FormulaC11H18N6OS2
Molecular Weight314.44 g/mol
Exact Mass314.10
IUPAC Name4-propyl-3-[[5-(propylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCNc1snnc1CSc1n[nH]c(=O)n1CCC
InChIInChI=1S/C11H18N6OS2/c1-3-5-12-9-8(13-16-20-9)7-19-11-15-14-10(18)17(11)6-4-2/h12H,3-7H2,1-2H3,(H,14,18)
InChIKeySOTQPDGPEZPEKV-UHFFFAOYSA-N
XLogP1.95
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-[[5-(propylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-propyl-3-[[5-(propylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 62882780) is 4-propyl-3-[[5-(propylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-propyl-3-[[5-(propylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-propyl-3-[[5-(propylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one is CCCNc1snnc1CSc1n[nH]c(=O)n1CCC.
What is the InChIKey of 4-propyl-3-[[5-(propylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is SOTQPDGPEZPEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6OS2/c1-3-5-12-9-8(13-16-20-9)7-19-11-15-14-10(18)17(11)6-4-2/h12H,3-7H2,1-2H3,(H,14,18).
What are the key properties of 4-propyl-3-[[5-(propylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-propyl-3-[[5-(propylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 314.44 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-[[5-(propylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).