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

C12H17N5OS2 — CID 79773857

IUPAC4-cyclopropyl-3-[[2-(propylamino)-1,3-thiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCNc1ncc(CSc2n[nH]c(=O)n2C2CC2)s1
InChIInChI=1S/C12H17N5OS2/c1-2-5-13-10-14-6-9(20-10)7-19-12-16-15-11(18)17(12)8-3-4-8/h6,8H,2-5,7H2,1H3,(H,13,14)(H,15,18)
InChIKeyZQSPYXSLGWADGO-UHFFFAOYSA-N
MW311.44 g/mol
LogP2.48
Rot. Bonds7

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

4-cyclopropyl-3-[[2-(propylamino)-1,3-thiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 79773857) has the molecular formula C12H17N5OS2 and a molecular weight of 311.44 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[2-(propylamino)-1,3-thiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[[2-(propylamino)-1,3-thiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID79773857
Molecular FormulaC12H17N5OS2
Molecular Weight311.44 g/mol
Exact Mass311.09
IUPAC Name4-cyclopropyl-3-[[2-(propylamino)-1,3-thiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCNc1ncc(CSc2n[nH]c(=O)n2C2CC2)s1
InChIInChI=1S/C12H17N5OS2/c1-2-5-13-10-14-6-9(20-10)7-19-12-16-15-11(18)17(12)8-3-4-8/h6,8H,2-5,7H2,1H3,(H,13,14)(H,15,18)
InChIKeyZQSPYXSLGWADGO-UHFFFAOYSA-N
XLogP2.48
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[2-(propylamino)-1,3-thiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[[2-(propylamino)-1,3-thiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 79773857) is 4-cyclopropyl-3-[[2-(propylamino)-1,3-thiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[[2-(propylamino)-1,3-thiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[[2-(propylamino)-1,3-thiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one is CCCNc1ncc(CSc2n[nH]c(=O)n2C2CC2)s1.
What is the InChIKey of 4-cyclopropyl-3-[[2-(propylamino)-1,3-thiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is ZQSPYXSLGWADGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS2/c1-2-5-13-10-14-6-9(20-10)7-19-12-16-15-11(18)17(12)8-3-4-8/h6,8H,2-5,7H2,1H3,(H,13,14)(H,15,18).
What are the key properties of 4-cyclopropyl-3-[[2-(propylamino)-1,3-thiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[[2-(propylamino)-1,3-thiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 311.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[2-(propylamino)-1,3-thiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79773857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).