methyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate

C20H33N3O2 — CID 121340222

IUPACmethyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate
SMILESCCn1c(CCC2CCCCC2)nnc1C1CCCC[C@@H]1C(=O)OC
InChIInChI=1S/C20H33N3O2/c1-3-23-18(14-13-15-9-5-4-6-10-15)21-22-19(23)16-11-7-8-12-17(16)20(24)25-2/h15-17H,3-14H2,1-2H3/t16?,17-/m0/s1
InChIKeyBSRHQLOVSCWUND-DJNXLDHESA-N
MW347.50 g/mol
LogP4.26
Rot. Bonds6

About methyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate

methyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate (PubChem CID 121340222) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is methyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate
PubChem CID121340222
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Namemethyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate
SMILESCCn1c(CCC2CCCCC2)nnc1C1CCCC[C@@H]1C(=O)OC
InChIInChI=1S/C20H33N3O2/c1-3-23-18(14-13-15-9-5-4-6-10-15)21-22-19(23)16-11-7-8-12-17(16)20(24)25-2/h15-17H,3-14H2,1-2H3/t16?,17-/m0/s1
InChIKeyBSRHQLOVSCWUND-DJNXLDHESA-N
XLogP4.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate (CID 121340222) is methyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate is CCn1c(CCC2CCCCC2)nnc1C1CCCC[C@@H]1C(=O)OC.
What is the InChIKey of methyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate?
The InChIKey is BSRHQLOVSCWUND-DJNXLDHESA-N. The full InChI is InChI=1S/C20H33N3O2/c1-3-23-18(14-13-15-9-5-4-6-10-15)21-22-19(23)16-11-7-8-12-17(16)20(24)25-2/h15-17H,3-14H2,1-2H3/t16?,17-/m0/s1.
What are the key properties of methyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate?
methyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate has a molecular weight of 347.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 121340222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).