5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole

C22H22ClN5O2S — CID 23605920

IUPAC5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
SMILESCCCn1c(SCc2nc(-c3ccc(OCC)cc3)no2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN5O2S/c1-3-13-28-21(16-5-9-17(23)10-6-16)25-26-22(28)31-14-19-24-20(27-30-19)15-7-11-18(12-8-15)29-4-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyUUCOSEUSUGNRDB-UHFFFAOYSA-N
MW455.97 g/mol
LogP5.75
Rot. Bonds9

About 5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole

5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 23605920) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
PubChem CID23605920
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
SMILESCCCn1c(SCc2nc(-c3ccc(OCC)cc3)no2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN5O2S/c1-3-13-28-21(16-5-9-17(23)10-6-16)25-26-22(28)31-14-19-24-20(27-30-19)15-7-11-18(12-8-15)29-4-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyUUCOSEUSUGNRDB-UHFFFAOYSA-N
XLogP5.75
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole (CID 23605920) is 5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole is CCCn1c(SCc2nc(-c3ccc(OCC)cc3)no2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is UUCOSEUSUGNRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-3-13-28-21(16-5-9-17(23)10-6-16)25-26-22(28)31-14-19-24-20(27-30-19)15-7-11-18(12-8-15)29-4-2/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole?
5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 455.97 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 23605920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).