ethyl 2-(N-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate

C21H22N4O3S — CID 648357

IUPACethyl 2-(N-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(C)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22N4O3S/c1-3-28-20(27)14-24(17-10-6-4-7-11-17)19(26)15-29-21-23-22-16(2)25(21)18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3
InChIKeyDIZKGJBVNFKMRN-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.26
Rot. Bonds8

About ethyl 2-(N-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate

ethyl 2-(N-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate (PubChem CID 648357) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is ethyl 2-(N-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate
PubChem CID648357
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Nameethyl 2-(N-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(C)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22N4O3S/c1-3-28-20(27)14-24(17-10-6-4-7-11-17)19(26)15-29-21-23-22-16(2)25(21)18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3
InChIKeyDIZKGJBVNFKMRN-UHFFFAOYSA-N
XLogP3.26
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate?
The IUPAC name of ethyl 2-(N-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate (CID 648357) is ethyl 2-(N-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate is CCOC(=O)CN(C(=O)CSc1nnc(C)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(N-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate?
The InChIKey is DIZKGJBVNFKMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-28-20(27)14-24(17-10-6-4-7-11-17)19(26)15-29-21-23-22-16(2)25(21)18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3.
What are the key properties of ethyl 2-(N-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate?
ethyl 2-(N-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate has a molecular weight of 410.50 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate is sourced from PubChem (CID 648357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).