4-cyclopropyl-3-[3-(propylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one

C13H22N4OS — CID 64722681

IUPAC4-cyclopropyl-3-[3-(propylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNC1CCC(Sc2n[nH]c(=O)n2C2CC2)C1
InChIInChI=1S/C13H22N4OS/c1-2-7-14-9-3-6-11(8-9)19-13-16-15-12(18)17(13)10-4-5-10/h9-11,14H,2-8H2,1H3,(H,15,18)
InChIKeyXUKASNDUYSVHKV-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.92
Rot. Bonds6

About 4-cyclopropyl-3-[3-(propylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[3-(propylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 64722681) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-cyclopropyl-3-[3-(propylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[3-(propylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID64722681
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name4-cyclopropyl-3-[3-(propylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNC1CCC(Sc2n[nH]c(=O)n2C2CC2)C1
InChIInChI=1S/C13H22N4OS/c1-2-7-14-9-3-6-11(8-9)19-13-16-15-12(18)17(13)10-4-5-10/h9-11,14H,2-8H2,1H3,(H,15,18)
InChIKeyXUKASNDUYSVHKV-UHFFFAOYSA-N
XLogP1.92
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[3-(propylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[3-(propylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 64722681) is 4-cyclopropyl-3-[3-(propylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[3-(propylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[3-(propylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one is CCCNC1CCC(Sc2n[nH]c(=O)n2C2CC2)C1.
What is the InChIKey of 4-cyclopropyl-3-[3-(propylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is XUKASNDUYSVHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-2-7-14-9-3-6-11(8-9)19-13-16-15-12(18)17(13)10-4-5-10/h9-11,14H,2-8H2,1H3,(H,15,18).
What are the key properties of 4-cyclopropyl-3-[3-(propylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[3-(propylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 282.41 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[3-(propylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64722681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).