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

C23H27N5O3S — CID 644469

IUPACethyl 3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2CC)c1
InChIInChI=1S/C23H27N5O3S/c1-4-28-20(14-24-18-11-9-16(3)10-12-18)26-27-23(28)32-15-21(29)25-19-8-6-7-17(13-19)22(30)31-5-2/h6-13,24H,4-5,14-15H2,1-3H3,(H,25,29)
InChIKeyCBPOCTCIOXDJFV-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.13
Rot. Bonds10

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

ethyl 3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 644469) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID644469
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Nameethyl 3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2CC)c1
InChIInChI=1S/C23H27N5O3S/c1-4-28-20(14-24-18-11-9-16(3)10-12-18)26-27-23(28)32-15-21(29)25-19-8-6-7-17(13-19)22(30)31-5-2/h6-13,24H,4-5,14-15H2,1-3H3,(H,25,29)
InChIKeyCBPOCTCIOXDJFV-UHFFFAOYSA-N
XLogP4.13
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[2-[[4-ethyl-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 3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 644469) is ethyl 3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2CC)c1.
What is the InChIKey of ethyl 3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is CBPOCTCIOXDJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-4-28-20(14-24-18-11-9-16(3)10-12-18)26-27-23(28)32-15-21(29)25-19-8-6-7-17(13-19)22(30)31-5-2/h6-13,24H,4-5,14-15H2,1-3H3,(H,25,29).
What are the key properties of ethyl 3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 453.57 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 644469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).