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

C13H22N4OS — CID 64737747

IUPAC3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCC1CC(C)C(Sc2n[nH]c(=O)n2C2CC2)C(N)C1
InChIInChI=1S/C13H22N4OS/c1-7-5-8(2)11(10(14)6-7)19-13-16-15-12(18)17(13)9-3-4-9/h7-11H,3-6,14H2,1-2H3,(H,15,18)
InChIKeyRNPZDBFMCSMJPR-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.76
Rot. Bonds3

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

3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 64737747) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID64737747
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCC1CC(C)C(Sc2n[nH]c(=O)n2C2CC2)C(N)C1
InChIInChI=1S/C13H22N4OS/c1-7-5-8(2)11(10(14)6-7)19-13-16-15-12(18)17(13)9-3-4-9/h7-11H,3-6,14H2,1-2H3,(H,15,18)
InChIKeyRNPZDBFMCSMJPR-UHFFFAOYSA-N
XLogP1.76
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-cyclopropyl-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-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64737165
4-cyclopropyl-3-(3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 60709506
3-[(8-amino-1,4-dioxaspiro[4.5]decan-7-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 64634140
4-cyclopropyl-3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 102735736
4-cyclopropyl-3-[3-(propylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64722681
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide
CID 76975693
3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882476
4-cyclopropyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 104788125
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
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 62884219

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 64737747) is 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is CC1CC(C)C(Sc2n[nH]c(=O)n2C2CC2)C(N)C1.
What is the InChIKey of 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is RNPZDBFMCSMJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-7-5-8(2)11(10(14)6-7)19-13-16-15-12(18)17(13)9-3-4-9/h7-11H,3-6,14H2,1-2H3,(H,15,18).
What are the key properties of 3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 282.41 g/mol, XLogP of 1.76, 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-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64737747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).