ethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate

C11H15N5O2S — CID 56866166

IUPACethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate
SMILESCCOC(=O)c1nccn1CCSc1nncn1C
InChIInChI=1S/C11H15N5O2S/c1-3-18-10(17)9-12-4-5-16(9)6-7-19-11-14-13-8-15(11)2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyOUSJXYONWJFVFX-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.98
Rot. Bonds6

About ethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate

ethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate (PubChem CID 56866166) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is ethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate
PubChem CID56866166
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Nameethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate
SMILESCCOC(=O)c1nccn1CCSc1nncn1C
InChIInChI=1S/C11H15N5O2S/c1-3-18-10(17)9-12-4-5-16(9)6-7-19-11-14-13-8-15(11)2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyOUSJXYONWJFVFX-UHFFFAOYSA-N
XLogP0.98
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate
CID 151215685
3-[2-[2-(5-ethylfuran-2-yl)imidazol-1-yl]ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 56918417
diethyl imidazole-1,2-dicarboxylate
CID 23185165
ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2513676
2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63098055
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 77087722
ethyl 1-(3-morpholin-4-ylpropyl)imidazole-2-carboxylate
CID 56760030
ethyl (4S)-4-ethyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7866791
ethyl 4-ethyl-1,2,4-triazole-3-carboxylate
CID 63356190
ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 43242889
methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate
CID 63033968
3-ethylsulfanyl-4-methyl-1,2,4-triazole
CID 5151328

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate (CID 56866166) is ethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate is CCOC(=O)c1nccn1CCSc1nncn1C.
What is the InChIKey of ethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate?
The InChIKey is OUSJXYONWJFVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-3-18-10(17)9-12-4-5-16(9)6-7-19-11-14-13-8-15(11)2/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of ethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate?
ethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate has a molecular weight of 281.34 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate is sourced from PubChem (CID 56866166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).