3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C12H22N4OS — CID 79862770

IUPAC3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC2CCC(C)(C)C2NC)n[nH]c1=O
InChIInChI=1S/C12H22N4OS/c1-5-16-10(17)14-15-11(16)18-8-6-7-12(2,3)9(8)13-4/h8-9,13H,5-7H2,1-4H3,(H,14,17)
InChIKeyPLSWKXNRHPEVHB-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.46
Rot. Bonds4

About 3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 79862770) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID79862770
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC2CCC(C)(C)C2NC)n[nH]c1=O
InChIInChI=1S/C12H22N4OS/c1-5-16-10(17)14-15-11(16)18-8-6-7-12(2,3)9(8)13-4/h8-9,13H,5-7H2,1-4H3,(H,14,17)
InChIKeyPLSWKXNRHPEVHB-UHFFFAOYSA-N
XLogP1.46
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 79862770) is 3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SC2CCC(C)(C)C2NC)n[nH]c1=O.
What is the InChIKey of 3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is PLSWKXNRHPEVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-5-16-10(17)14-15-11(16)18-8-6-7-12(2,3)9(8)13-4/h8-9,13H,5-7H2,1-4H3,(H,14,17).
What are the key properties of 3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 270.40 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79862770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).