methyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate

C13H23N3O4S — CID 106729280

IUPACmethyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCS(=O)(=O)C(C)(C)C)c1C(C)C
InChIInChI=1S/C13H23N3O4S/c1-9(2)11-10(12(17)20-6)14-15-16(11)7-8-21(18,19)13(3,4)5/h9H,7-8H2,1-6H3
InChIKeyYZKARNIQPKYCEP-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.40
Rot. Bonds5

About methyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate

methyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate (PubChem CID 106729280) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is methyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate
PubChem CID106729280
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Namemethyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCS(=O)(=O)C(C)(C)C)c1C(C)C
InChIInChI=1S/C13H23N3O4S/c1-9(2)11-10(12(17)20-6)14-15-16(11)7-8-21(18,19)13(3,4)5/h9H,7-8H2,1-6H3
InChIKeyYZKARNIQPKYCEP-UHFFFAOYSA-N
XLogP1.40
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643916
methyl 1-[2-(dimethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643839
methyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644115
methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643877
methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644049
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644010
methyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643957
ethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate
CID 106729310
methyl 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643911
methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643841
methyl 1-[2-(methylcarbamoylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644126
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643983

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate (CID 106729280) is methyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate is COC(=O)c1nnn(CCS(=O)(=O)C(C)(C)C)c1C(C)C.
What is the InChIKey of methyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is YZKARNIQPKYCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-9(2)11-10(12(17)20-6)14-15-16(11)7-8-21(18,19)13(3,4)5/h9H,7-8H2,1-6H3.
What are the key properties of methyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate?
methyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 106729280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).