tert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate

C13H17N3O2S — CID 103112659

IUPACtert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)nnn1Cc1cccs1
InChIInChI=1S/C13H17N3O2S/c1-9-11(12(17)18-13(2,3)4)14-15-16(9)8-10-6-5-7-19-10/h5-7H,8H2,1-4H3
InChIKeyIETDCXMINMOUNY-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.65
Rot. Bonds3

About tert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate

tert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate (PubChem CID 103112659) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is tert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate
PubChem CID103112659
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Nametert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)nnn1Cc1cccs1
InChIInChI=1S/C13H17N3O2S/c1-9-11(12(17)18-13(2,3)4)14-15-16(9)8-10-6-5-7-19-10/h5-7H,8H2,1-4H3
InChIKeyIETDCXMINMOUNY-UHFFFAOYSA-N
XLogP2.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103112569
tert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate
CID 103112802
tert-butyl 5-methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 103112684
tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate
CID 47120873
2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate
CID 103112964
5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid
CID 63775016
tert-butyl 5-methyl-1-(oxan-4-ylmethyl)triazole-4-carboxylate
CID 103112752
5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 102642594
diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate
CID 170871938
tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate
CID 16679898
4-bromo-3,5-dimethyl-1-(thiophen-2-ylmethyl)pyrazole
CID 62129771
1-[3-(thiophen-2-ylmethyl)triazol-4-yl]ethanone
CID 130566858

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate?
The IUPAC name of tert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate (CID 103112659) is tert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate is Cc1c(C(=O)OC(C)(C)C)nnn1Cc1cccs1.
What is the InChIKey of tert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate?
The InChIKey is IETDCXMINMOUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9-11(12(17)18-13(2,3)4)14-15-16(9)8-10-6-5-7-19-10/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate?
tert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate has a molecular weight of 279.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 103112659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).