4-cyclopropyl-3-(piperidin-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one

C11H18N4OS — CID 55128950

IUPAC4-cyclopropyl-3-(piperidin-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCC2CCCNC2)n1C1CC1
InChIInChI=1S/C11H18N4OS/c16-10-13-14-11(15(10)9-3-4-9)17-7-8-2-1-5-12-6-8/h8-9,12H,1-7H2,(H,13,16)
InChIKeyREYJVCROPINKKJ-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.00
Rot. Bonds4

About 4-cyclopropyl-3-(piperidin-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-(piperidin-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one (PubChem CID 55128950) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 4-cyclopropyl-3-(piperidin-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-(piperidin-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one
PubChem CID55128950
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name4-cyclopropyl-3-(piperidin-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCC2CCCNC2)n1C1CC1
InChIInChI=1S/C11H18N4OS/c16-10-13-14-11(15(10)9-3-4-9)17-7-8-2-1-5-12-6-8/h8-9,12H,1-7H2,(H,13,16)
InChIKeyREYJVCROPINKKJ-UHFFFAOYSA-N
XLogP1.00
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(piperidin-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-(piperidin-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one (CID 55128950) is 4-cyclopropyl-3-(piperidin-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-(piperidin-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-(piperidin-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCC2CCCNC2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(piperidin-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one?
The InChIKey is REYJVCROPINKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c16-10-13-14-11(15(10)9-3-4-9)17-7-8-2-1-5-12-6-8/h8-9,12H,1-7H2,(H,13,16).
What are the key properties of 4-cyclopropyl-3-(piperidin-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-(piperidin-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one has a molecular weight of 254.36 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(piperidin-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55128950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).