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

C11H20N4OS — CID 64734804

IUPAC3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC1CC(C)C(Sc2n[nH]c(=O)n2C)C(N)C1
InChIInChI=1S/C11H20N4OS/c1-6-4-7(2)9(8(12)5-6)17-11-14-13-10(16)15(11)3/h6-9H,4-5,12H2,1-3H3,(H,13,16)
InChIKeyLVFQMAKRAJDACP-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.96
Rot. Bonds2

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

3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 64734804) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID64734804
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC1CC(C)C(Sc2n[nH]c(=O)n2C)C(N)C1
InChIInChI=1S/C11H20N4OS/c1-6-4-7(2)9(8(12)5-6)17-11-14-13-10(16)15(11)3/h6-9H,4-5,12H2,1-3H3,(H,13,16)
InChIKeyLVFQMAKRAJDACP-UHFFFAOYSA-N
XLogP0.96
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 64737747
3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64737165
3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64737164
3-[2,4-dimethyl-6-(propylamino)cyclohexyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64737548
3,5-dimethyl-2-(4-methylphenyl)sulfanylcyclohexan-1-amine
CID 64736364
2-(2-fluorophenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine
CID 64737154
3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 102732812
3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 60670906
3-(2-amino-5-methylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64632361
2-(2,5-dimethylphenyl)sulfanyl-3,5-dimethylcyclohexan-1-amine
CID 64736369
3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 64634355
3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62896021

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 64734804) is 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CC1CC(C)C(Sc2n[nH]c(=O)n2C)C(N)C1.
What is the InChIKey of 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is LVFQMAKRAJDACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-6-4-7(2)9(8(12)5-6)17-11-14-13-10(16)15(11)3/h6-9H,4-5,12H2,1-3H3,(H,13,16).
What are the key properties of 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 256.37 g/mol, XLogP of 0.96, 2 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-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64734804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).