ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate

C11H17N3O2S — CID 83137629

IUPACethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CC2CCSCC2)n1
InChIInChI=1S/C11H17N3O2S/c1-2-16-11(15)10-12-9(13-14-10)7-8-3-5-17-6-4-8/h8H,2-7H2,1H3,(H,12,13,14)
InChIKeyHWRDASZTGVDRNK-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.67
Rot. Bonds4

About ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate

ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 83137629) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID83137629
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Nameethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CC2CCSCC2)n1
InChIInChI=1S/C11H17N3O2S/c1-2-16-11(15)10-12-9(13-14-10)7-8-3-5-17-6-4-8/h8H,2-7H2,1H3,(H,12,13,14)
InChIKeyHWRDASZTGVDRNK-UHFFFAOYSA-N
XLogP1.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-isobutyl-1H-1,2,4-triazole-5-carboxylate
CID 63381729
5-(Tetrahydropyran-4-yl)-1,2,4-triazole-3-carboxylic acid ethyl ester
CID 63381375
ethyl 5-[1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate
CID 146091781
Ethyl 5-(cyclohexylmethyl)-2H-1,2,4-triazole-3-carboxylate
CID 55184564
ethyl 5-(cyclopropylmethyl)-1H-1,2,4-triazole-3-carboxylate
CID 63381740
Ethyl 3-isopentyl-1H-1,2,4-triazole-5-carboxylate
CID 63381914
Ethyl 3-(piperidin-4-yl)-1H-1,2,4-triazole-5-carboxylate
CID 66287786
ethyl 5-(cyclobutylmethyl)-1H-1,2,4-triazole-3-carboxylate
CID 103166572
Ethyl 3-((tetrahydro-2H-pyran-3-yl)methyl)-1H-1,2,4-triazole-5-carboxylate
CID 118566915
ethyl 5-(oxan-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate
CID 154658842
ethyl 5-(2-cyclohexylethyl)-1H-1,2,4-triazole-3-carboxylate
CID 55184007
ethyl 5-cyclohexyl-1H-1,2,4-triazole-3-carboxylate
CID 63356020

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate (CID 83137629) is ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(CC2CCSCC2)n1.
What is the InChIKey of ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is HWRDASZTGVDRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-2-16-11(15)10-12-9(13-14-10)7-8-3-5-17-6-4-8/h8H,2-7H2,1H3,(H,12,13,14).
What are the key properties of ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 255.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83137629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).