ethyl 4-[[2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C22H25N5O3S — CID 1123950

IUPACethyl 4-[[2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2C)cc1
InChIInChI=1S/C22H25N5O3S/c1-4-30-21(29)16-7-11-18(12-8-16)24-20(28)14-31-22-26-25-19(27(22)3)13-23-17-9-5-15(2)6-10-17/h5-12,23H,4,13-14H2,1-3H3,(H,24,28)
InChIKeyMDWLYGZQGUZJCS-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.64
Rot. Bonds9

About ethyl 4-[[2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1123950) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1123950
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Nameethyl 4-[[2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2C)cc1
InChIInChI=1S/C22H25N5O3S/c1-4-30-21(29)16-7-11-18(12-8-16)24-20(28)14-31-22-26-25-19(27(22)3)13-23-17-9-5-15(2)6-10-17/h5-12,23H,4,13-14H2,1-3H3,(H,24,28)
InChIKeyMDWLYGZQGUZJCS-UHFFFAOYSA-N
XLogP3.64
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 1123950) is ethyl 4-[[2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2C)cc1.
What is the InChIKey of ethyl 4-[[2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is MDWLYGZQGUZJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-4-30-21(29)16-7-11-18(12-8-16)24-20(28)14-31-22-26-25-19(27(22)3)13-23-17-9-5-15(2)6-10-17/h5-12,23H,4,13-14H2,1-3H3,(H,24,28).
What are the key properties of ethyl 4-[[2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 439.54 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1123950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).