3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C12H22N4OS — CID 55128944

IUPAC3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCC(N)C(Sc1n[nH]c(=O)n1C1CC1)C(C)(C)C
InChIInChI=1S/C12H22N4OS/c1-7(13)9(12(2,3)4)18-11-15-14-10(17)16(11)8-5-6-8/h7-9H,5-6,13H2,1-4H3,(H,14,17)
InChIKeyYTOKYNZOZFREIC-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.76
Rot. Bonds4

About 3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 55128944) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID55128944
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCC(N)C(Sc1n[nH]c(=O)n1C1CC1)C(C)(C)C
InChIInChI=1S/C12H22N4OS/c1-7(13)9(12(2,3)4)18-11-15-14-10(17)16(11)8-5-6-8/h7-9H,5-6,13H2,1-4H3,(H,14,17)
InChIKeyYTOKYNZOZFREIC-UHFFFAOYSA-N
XLogP1.76
TPSA76.70 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 ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

4-cyclopropyl-3-(3-methylbutylsulfanyl)-1H-1,2,4-triazol-5-one
CID 17416585
3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 55128713
3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 55128900
4-cyclopropyl-3-(piperidin-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 55128950
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile
CID 55129096
3-(3-aminopropylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 60670550
4-cyclopropyl-3-[2-(methylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 62882022
4-cyclopropyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 62882023
4-cyclopropyl-3-[3-(propan-2-ylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one
CID 62882024
2-amino-5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile
CID 62882036
3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62882152
4-cyclopropyl-3-[2-(ethylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 62882193

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 55128944) is 3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is CC(N)C(Sc1n[nH]c(=O)n1C1CC1)C(C)(C)C.
What is the InChIKey of 3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is YTOKYNZOZFREIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-7(13)9(12(2,3)4)18-11-15-14-10(17)16(11)8-5-6-8/h7-9H,5-6,13H2,1-4H3,(H,14,17).
What are the key properties of 3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 270.40 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55128944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).