3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxylic acid

C12H20N4O2S — CID 79633905

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(Sc2nnc(C)n2C)C1
InChIInChI=1S/C12H20N4O2S/c1-8-14-15-11(16(8)3)19-9-5-4-6-12(7-9,13-2)10(17)18/h9,13H,4-7H2,1-3H3,(H,17,18)
InChIKeyJHEUAPOUVGDPOY-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.20
Rot. Bonds4

About 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxylic acid

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxylic acid (PubChem CID 79633905) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxylic acid
PubChem CID79633905
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(Sc2nnc(C)n2C)C1
InChIInChI=1S/C12H20N4O2S/c1-8-14-15-11(16(8)3)19-9-5-4-6-12(7-9,13-2)10(17)18/h9,13H,4-7H2,1-3H3,(H,17,18)
InChIKeyJHEUAPOUVGDPOY-UHFFFAOYSA-N
XLogP1.20
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxylic acid (CID 79633905) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxylic acid is CNC1(C(=O)O)CCCC(Sc2nnc(C)n2C)C1.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxylic acid?
The InChIKey is JHEUAPOUVGDPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-8-14-15-11(16(8)3)19-9-5-4-6-12(7-9,13-2)10(17)18/h9,13H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxylic acid?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxylic acid has a molecular weight of 284.38 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79633905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).