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

C8H8N4O2S — CID 112641100

IUPACmethyl 1-(1,3-thiazol-5-ylmethyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2cncs2)n1
InChIInChI=1S/C8H8N4O2S/c1-14-8(13)7-10-4-12(11-7)3-6-2-9-5-15-6/h2,4-5H,3H2,1H3
InChIKeyWJSGHHXNKDWIMU-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.57
Rot. Bonds3

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

methyl 1-(1,3-thiazol-5-ylmethyl)-1,2,4-triazole-3-carboxylate (PubChem CID 112641100) has the molecular formula C8H8N4O2S and a molecular weight of 224.25 g/mol. Its IUPAC name is methyl 1-(1,3-thiazol-5-ylmethyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-thiazol-5-ylmethyl)-1,2,4-triazole-3-carboxylate
PubChem CID112641100
Molecular FormulaC8H8N4O2S
Molecular Weight224.25 g/mol
Exact Mass224.04
IUPAC Namemethyl 1-(1,3-thiazol-5-ylmethyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2cncs2)n1
InChIInChI=1S/C8H8N4O2S/c1-14-8(13)7-10-4-12(11-7)3-6-2-9-5-15-6/h2,4-5H,3H2,1H3
InChIKeyWJSGHHXNKDWIMU-UHFFFAOYSA-N
XLogP0.57
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate
CID 112549863
methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955668
methyl 1-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
CID 141395976
methyl 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925224
methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
CID 78955676
5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630404
methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate
CID 115622681
methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate
CID 142115157
methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
CID 78955717
methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 84584151

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-thiazol-5-ylmethyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(1,3-thiazol-5-ylmethyl)-1,2,4-triazole-3-carboxylate (CID 112641100) is methyl 1-(1,3-thiazol-5-ylmethyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(1,3-thiazol-5-ylmethyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(1,3-thiazol-5-ylmethyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(Cc2cncs2)n1.
What is the InChIKey of methyl 1-(1,3-thiazol-5-ylmethyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is WJSGHHXNKDWIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S/c1-14-8(13)7-10-4-12(11-7)3-6-2-9-5-15-6/h2,4-5H,3H2,1H3.
What are the key properties of methyl 1-(1,3-thiazol-5-ylmethyl)-1,2,4-triazole-3-carboxylate?
methyl 1-(1,3-thiazol-5-ylmethyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 224.25 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-thiazol-5-ylmethyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 112641100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).