2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate

C12H16N4O2S — CID 103112886

IUPAC2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1Cc1cscn1
InChIInChI=1S/C12H16N4O2S/c1-8(2)5-18-12(17)11-9(3)16(15-14-11)4-10-6-19-7-13-10/h6-8H,4-5H2,1-3H3
InChIKeyUJWZLNSSBHRSQL-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.90
Rot. Bonds5

About 2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate

2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate (PubChem CID 103112886) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate
PubChem CID103112886
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1Cc1cscn1
InChIInChI=1S/C12H16N4O2S/c1-8(2)5-18-12(17)11-9(3)16(15-14-11)4-10-6-19-7-13-10/h6-8H,4-5H2,1-3H3
InChIKeyUJWZLNSSBHRSQL-UHFFFAOYSA-N
XLogP1.90
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylpropyl 5-methyl-1-(1,3-thiazol-5-ylmethyl)triazole-4-carboxylate
CID 103113207
2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate
CID 103112869
2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103112821
2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103112934
2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate
CID 107706615
2-methylpropyl 5-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]triazole-4-carboxylate
CID 103112824
2-methylpropyl 5-methyl-1-[2-(3-methylbutoxy)ethyl]triazole-4-carboxylate
CID 103113196
2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103113258
2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate
CID 103112964
2-methylpropyl 5-methyl-1-(2-piperidin-1-ylethyl)triazole-4-carboxylate
CID 103112836
2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate
CID 103112823
2-methylpropyl 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103113293

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate (CID 103112886) is 2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate is Cc1c(C(=O)OCC(C)C)nnn1Cc1cscn1.
What is the InChIKey of 2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate?
The InChIKey is UJWZLNSSBHRSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-8(2)5-18-12(17)11-9(3)16(15-14-11)4-10-6-19-7-13-10/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate?
2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 103112886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).