ethyl 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole-5-carboxylate

C22H23N5O3S — CID 62705666

IUPACethyl 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIInChI=1S/C22H23N5O3S/c1-3-27-19(13-23-16-8-6-5-7-9-16)25-26-22(27)31-14-20-24-17-12-15(21(28)29-4-2)10-11-18(17)30-20/h5-12,23H,3-4,13-14H2,1-2H3
InChIKeyWKPXBRXYHLEYBZ-UHFFFAOYSA-N
MW437.53 g/mol
LogP4.52
Rot. Bonds9

About ethyl 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole-5-carboxylate

ethyl 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole-5-carboxylate (PubChem CID 62705666) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is ethyl 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole-5-carboxylate
PubChem CID62705666
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Nameethyl 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIInChI=1S/C22H23N5O3S/c1-3-27-19(13-23-16-8-6-5-7-9-16)25-26-22(27)31-14-20-24-17-12-15(21(28)29-4-2)10-11-18(17)30-20/h5-12,23H,3-4,13-14H2,1-2H3
InChIKeyWKPXBRXYHLEYBZ-UHFFFAOYSA-N
XLogP4.52
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole-5-carboxylate?
The IUPAC name of ethyl 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole-5-carboxylate (CID 62705666) is ethyl 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole-5-carboxylate is CCOC(=O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1.
What is the InChIKey of ethyl 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole-5-carboxylate?
The InChIKey is WKPXBRXYHLEYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-3-27-19(13-23-16-8-6-5-7-9-16)25-26-22(27)31-14-20-24-17-12-15(21(28)29-4-2)10-11-18(17)30-20/h5-12,23H,3-4,13-14H2,1-2H3.
What are the key properties of ethyl 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole-5-carboxylate?
ethyl 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole-5-carboxylate has a molecular weight of 437.53 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 62705666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).