propan-2-yl 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate

C13H22N4O2S — CID 937930

IUPACpropan-2-yl 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(C2CCCCC2)n1N
InChIInChI=1S/C13H22N4O2S/c1-9(2)19-11(18)8-20-13-16-15-12(17(13)14)10-6-4-3-5-7-10/h9-10H,3-8,14H2,1-2H3
InChIKeyGEHPKHJYZATRDN-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.08
Rot. Bonds5

About propan-2-yl 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate

propan-2-yl 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 937930) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is propan-2-yl 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID937930
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Namepropan-2-yl 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(C2CCCCC2)n1N
InChIInChI=1S/C13H22N4O2S/c1-9(2)19-11(18)8-20-13-16-15-12(17(13)14)10-6-4-3-5-7-10/h9-10H,3-8,14H2,1-2H3
InChIKeyGEHPKHJYZATRDN-UHFFFAOYSA-N
XLogP2.08
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 937930) is propan-2-yl 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CC(C)OC(=O)CSc1nnc(C2CCCCC2)n1N.
What is the InChIKey of propan-2-yl 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is GEHPKHJYZATRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-9(2)19-11(18)8-20-13-16-15-12(17(13)14)10-6-4-3-5-7-10/h9-10H,3-8,14H2,1-2H3.
What are the key properties of propan-2-yl 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
propan-2-yl 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 298.41 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 937930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).