methyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate

C13H18N4O2S — CID 102643957

IUPACmethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCc2scnc2C)c1C(C)C
InChIInChI=1S/C13H18N4O2S/c1-8(2)12-11(13(18)19-4)15-16-17(12)6-5-10-9(3)14-7-20-10/h7-8H,5-6H2,1-4H3
InChIKeyXLDAFPCNHASLBU-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.20
Rot. Bonds5

About methyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate

methyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate (PubChem CID 102643957) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is methyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate
PubChem CID102643957
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Namemethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCc2scnc2C)c1C(C)C
InChIInChI=1S/C13H18N4O2S/c1-8(2)12-11(13(18)19-4)15-16-17(12)6-5-10-9(3)14-7-20-10/h7-8H,5-6H2,1-4H3
InChIKeyXLDAFPCNHASLBU-UHFFFAOYSA-N
XLogP2.20
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-propan-2-yltriazol-4-amine
CID 79543224
methyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644115
methyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate
CID 106729280
ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]tetrazole-5-carboxylate
CID 79318244
methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643877
methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 102643863
methyl 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643911
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-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643983
methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 106869336
methyl 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]butanoate
CID 43536087

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate (CID 102643957) is methyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate is COC(=O)c1nnn(CCc2scnc2C)c1C(C)C.
What is the InChIKey of methyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is XLDAFPCNHASLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-8(2)12-11(13(18)19-4)15-16-17(12)6-5-10-9(3)14-7-20-10/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate?
methyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 102643957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).