methyl 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate

C12H10N4O2S2 — CID 103107832

IUPACmethyl 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2csc(-c3ccsc3)n2)nn1
InChIInChI=1S/C12H10N4O2S2/c1-18-12(17)10-5-16(15-14-10)4-9-7-20-11(13-9)8-2-3-19-6-8/h2-3,5-7H,4H2,1H3
InChIKeyPVJDWPPLTJPZBD-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.30
Rot. Bonds4

About methyl 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate

methyl 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate (PubChem CID 103107832) has the molecular formula C12H10N4O2S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is methyl 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
PubChem CID103107832
Molecular FormulaC12H10N4O2S2
Molecular Weight306.37 g/mol
Exact Mass306.02
IUPAC Namemethyl 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2csc(-c3ccsc3)n2)nn1
InChIInChI=1S/C12H10N4O2S2/c1-18-12(17)10-5-16(15-14-10)4-9-7-20-11(13-9)8-2-3-19-6-8/h2-3,5-7H,4H2,1H3
InChIKeyPVJDWPPLTJPZBD-UHFFFAOYSA-N
XLogP2.30
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate (CID 103107832) is methyl 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate is COC(=O)c1cn(Cc2csc(-c3ccsc3)n2)nn1.
What is the InChIKey of methyl 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate?
The InChIKey is PVJDWPPLTJPZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S2/c1-18-12(17)10-5-16(15-14-10)4-9-7-20-11(13-9)8-2-3-19-6-8/h2-3,5-7H,4H2,1H3.
What are the key properties of methyl 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate?
methyl 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate has a molecular weight of 306.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103107832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).