ethyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C14H17ClN4O2S — CID 865521

IUPACethyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1C
InChIInChI=1S/C14H17ClN4O2S/c1-3-21-13(20)9-22-14-18-17-12(19(14)2)8-16-11-6-4-5-10(15)7-11/h4-7,16H,3,8-9H2,1-2H3
InChIKeyGPRNGWLUVNVWHD-UHFFFAOYSA-N
MW340.84 g/mol
LogP2.74
Rot. Bonds7

About ethyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 865521) has the molecular formula C14H17ClN4O2S and a molecular weight of 340.84 g/mol. Its IUPAC name is ethyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID865521
Molecular FormulaC14H17ClN4O2S
Molecular Weight340.84 g/mol
Exact Mass340.08
IUPAC Nameethyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1C
InChIInChI=1S/C14H17ClN4O2S/c1-3-21-13(20)9-22-14-18-17-12(19(14)2)8-16-11-6-4-5-10(15)7-11/h4-7,16H,3,8-9H2,1-2H3
InChIKeyGPRNGWLUVNVWHD-UHFFFAOYSA-N
XLogP2.74
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 865521) is ethyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1C.
What is the InChIKey of ethyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is GPRNGWLUVNVWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2S/c1-3-21-13(20)9-22-14-18-17-12(19(14)2)8-16-11-6-4-5-10(15)7-11/h4-7,16H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 340.84 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 865521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).