tert-butyl 5-(4-methylthiophen-2-yl)-2H-triazole-4-carboxylate

C12H15N3O2S — CID 165477206

IUPACtert-butyl 5-(4-methylthiophen-2-yl)-2H-triazole-4-carboxylate
SMILESCc1csc(-c2n[nH]nc2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H15N3O2S/c1-7-5-8(18-6-7)9-10(14-15-13-9)11(16)17-12(2,3)4/h5-6H,1-4H3,(H,13,14,15)
InChIKeyXUVQTUIDGUSEKA-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.80
Rot. Bonds2

About tert-butyl 5-(4-methylthiophen-2-yl)-2H-triazole-4-carboxylate

tert-butyl 5-(4-methylthiophen-2-yl)-2H-triazole-4-carboxylate (PubChem CID 165477206) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is tert-butyl 5-(4-methylthiophen-2-yl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-methylthiophen-2-yl)-2H-triazole-4-carboxylate
PubChem CID165477206
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Nametert-butyl 5-(4-methylthiophen-2-yl)-2H-triazole-4-carboxylate
SMILESCc1csc(-c2n[nH]nc2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H15N3O2S/c1-7-5-8(18-6-7)9-10(14-15-13-9)11(16)17-12(2,3)4/h5-6H,1-4H3,(H,13,14,15)
InChIKeyXUVQTUIDGUSEKA-UHFFFAOYSA-N
XLogP2.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-pyrimidin-2-yl-2H-triazole-4-carboxylate
CID 165477282
tert-butyl 5-(3-methylimidazol-4-yl)-2H-triazole-4-carboxylate
CID 165477270
tert-butyl 5-(3-bicyclo[3.1.0]hexanyl)-2H-triazole-4-carboxylate
CID 165477286
tert-butyl 5-methylthiophene-3-carboxylate
CID 101043264
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
CID 169400217
ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate
CID 169400231
tert-butyl 4-bromo-1,2-thiazole-3-carboxylate
CID 164647458
methyl-[2-[3-(4-methylthiophen-2-yl)-6-oxo-1H-pyridazin-4-yl]ethyl]carbamic acid
CID 68811872
tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 122550881
ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate
CID 169401683
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
ethyl 5-(3,4-dichlorophenyl)sulfanyl-2H-triazole-4-carboxylate
CID 149339072

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-methylthiophen-2-yl)-2H-triazole-4-carboxylate?
The IUPAC name of tert-butyl 5-(4-methylthiophen-2-yl)-2H-triazole-4-carboxylate (CID 165477206) is tert-butyl 5-(4-methylthiophen-2-yl)-2H-triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-methylthiophen-2-yl)-2H-triazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-(4-methylthiophen-2-yl)-2H-triazole-4-carboxylate is Cc1csc(-c2n[nH]nc2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-(4-methylthiophen-2-yl)-2H-triazole-4-carboxylate?
The InChIKey is XUVQTUIDGUSEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-7-5-8(18-6-7)9-10(14-15-13-9)11(16)17-12(2,3)4/h5-6H,1-4H3,(H,13,14,15).
What are the key properties of tert-butyl 5-(4-methylthiophen-2-yl)-2H-triazole-4-carboxylate?
tert-butyl 5-(4-methylthiophen-2-yl)-2H-triazole-4-carboxylate has a molecular weight of 265.34 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-methylthiophen-2-yl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165477206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).