4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

C23H24N4O2S — CID 2116120

IUPAC4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2c(C)noc2C)cc1
InChIInChI=1S/C23H24N4O2S/c1-4-28-20-12-10-19(11-13-20)27-22(14-18-8-6-5-7-9-18)24-25-23(27)30-15-21-16(2)26-29-17(21)3/h5-13H,4,14-15H2,1-3H3
InChIKeyGMJFYONGVBGJKF-UHFFFAOYSA-N
MW420.54 g/mol
LogP5.15
Rot. Bonds8

About 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 2116120) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID2116120
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2c(C)noc2C)cc1
InChIInChI=1S/C23H24N4O2S/c1-4-28-20-12-10-19(11-13-20)27-22(14-18-8-6-5-7-9-18)24-25-23(27)30-15-21-16(2)26-29-17(21)3/h5-13H,4,14-15H2,1-3H3
InChIKeyGMJFYONGVBGJKF-UHFFFAOYSA-N
XLogP5.15
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (CID 2116120) is 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2c(C)noc2C)cc1.
What is the InChIKey of 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is GMJFYONGVBGJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-4-28-20-12-10-19(11-13-20)27-22(14-18-8-6-5-7-9-18)24-25-23(27)30-15-21-16(2)26-29-17(21)3/h5-13H,4,14-15H2,1-3H3.
What are the key properties of 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 420.54 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 2116120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).