3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C13H24N4OS — CID 64737165

IUPAC3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC1CC(C)C(Sc2n[nH]c(=O)n2C(C)C)C(N)C1
InChIInChI=1S/C13H24N4OS/c1-7(2)17-12(18)15-16-13(17)19-11-9(4)5-8(3)6-10(11)14/h7-11H,5-6,14H2,1-4H3,(H,15,18)
InChIKeyQNVUDWMHHZHGAB-UHFFFAOYSA-N
MW284.43 g/mol
LogP2.01
Rot. Bonds3

About 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 64737165) has the molecular formula C13H24N4OS and a molecular weight of 284.43 g/mol. Its IUPAC name is 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID64737165
Molecular FormulaC13H24N4OS
Molecular Weight284.43 g/mol
Exact Mass284.17
IUPAC Name3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC1CC(C)C(Sc2n[nH]c(=O)n2C(C)C)C(N)C1
InChIInChI=1S/C13H24N4OS/c1-7(2)17-12(18)15-16-13(17)19-11-9(4)5-8(3)6-10(11)14/h7-11H,5-6,14H2,1-4H3,(H,15,18)
InChIKeyQNVUDWMHHZHGAB-UHFFFAOYSA-N
XLogP2.01
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 64734804
3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 64737747
3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64906767
3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 102735739
3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63704236
3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64632154
2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile
CID 62884798
1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid
CID 79654426
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104752300
3-[2,4-dimethyl-6-(propylamino)cyclohexyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64737548
3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64737164
2-(2-fluorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine
CID 64737154

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 64737165) is 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC1CC(C)C(Sc2n[nH]c(=O)n2C(C)C)C(N)C1.
What is the InChIKey of 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is QNVUDWMHHZHGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS/c1-7(2)17-12(18)15-16-13(17)19-11-9(4)5-8(3)6-10(11)14/h7-11H,5-6,14H2,1-4H3,(H,15,18).
What are the key properties of 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 284.43 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64737165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).