3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C12H22N4OS — CID 64906767

IUPAC3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCNC1CCC(Sc2n[nH]c(=O)n2C(C)C)C1C
InChIInChI=1S/C12H22N4OS/c1-7(2)16-11(17)14-15-12(16)18-10-6-5-9(13-4)8(10)3/h7-10,13H,5-6H2,1-4H3,(H,14,17)
InChIKeyIGSMZYVQYONPBV-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.63
Rot. Bonds4

About 3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 64906767) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID64906767
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCNC1CCC(Sc2n[nH]c(=O)n2C(C)C)C1C
InChIInChI=1S/C12H22N4OS/c1-7(2)16-11(17)14-15-12(16)18-10-6-5-9(13-4)8(10)3/h7-10,13H,5-6H2,1-4H3,(H,14,17)
InChIKeyIGSMZYVQYONPBV-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 102735739
2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile
CID 62884798
3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63704236
3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64737165
1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid
CID 79654426
3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883271
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79644897
2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 63905609
4-ethyl-3-[2-(methylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64633343
3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64632154
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104752300
3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883270

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 64906767) is 3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CNC1CCC(Sc2n[nH]c(=O)n2C(C)C)C1C.
What is the InChIKey of 3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is IGSMZYVQYONPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-7(2)16-11(17)14-15-12(16)18-10-6-5-9(13-4)8(10)3/h7-10,13H,5-6H2,1-4H3,(H,14,17).
What are the key properties of 3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 270.40 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64906767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).