3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole

C20H17ClN4OS — CID 55399566

IUPAC3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
SMILESCCn1c(SCc2cc(-c3ccccc3)on2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4OS/c1-2-25-19(15-8-10-16(21)11-9-15)22-23-20(25)27-13-17-12-18(26-24-17)14-6-4-3-5-7-14/h3-12H,2,13H2,1H3
InChIKeyXLXBXAQIQKKFMV-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.57
Rot. Bonds6

About 3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole

3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole (PubChem CID 55399566) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
PubChem CID55399566
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
SMILESCCn1c(SCc2cc(-c3ccccc3)on2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4OS/c1-2-25-19(15-8-10-16(21)11-9-15)22-23-20(25)27-13-17-12-18(26-24-17)14-6-4-3-5-7-14/h3-12H,2,13H2,1H3
InChIKeyXLXBXAQIQKKFMV-UHFFFAOYSA-N
XLogP5.57
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole?
The IUPAC name of 3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole (CID 55399566) is 3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole is CCn1c(SCc2cc(-c3ccccc3)on2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole?
The InChIKey is XLXBXAQIQKKFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-2-25-19(15-8-10-16(21)11-9-15)22-23-20(25)27-13-17-12-18(26-24-17)14-6-4-3-5-7-14/h3-12H,2,13H2,1H3.
What are the key properties of 3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole?
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole has a molecular weight of 396.90 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole is sourced from PubChem (CID 55399566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).