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

C20H17Cl2N5OS — CID 43031687

IUPAC3-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCn1c(SCc2nc(-c3ccccc3Cl)no2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2N5OS/c1-2-11-27-19(13-7-9-14(21)10-8-13)24-25-20(27)29-12-17-23-18(26-28-17)15-5-3-4-6-16(15)22/h3-10H,2,11-12H2,1H3
InChIKeyGCSQGXTUOGWAEJ-UHFFFAOYSA-N
MW446.36 g/mol
LogP6.00
Rot. Bonds7

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

3-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 43031687) has the molecular formula C20H17Cl2N5OS and a molecular weight of 446.36 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID43031687
Molecular FormulaC20H17Cl2N5OS
Molecular Weight446.36 g/mol
Exact Mass445.05
IUPAC Name3-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCn1c(SCc2nc(-c3ccccc3Cl)no2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2N5OS/c1-2-11-27-19(13-7-9-14(21)10-8-13)24-25-20(27)29-12-17-23-18(26-28-17)15-5-3-4-6-16(15)22/h3-10H,2,11-12H2,1H3
InChIKeyGCSQGXTUOGWAEJ-UHFFFAOYSA-N
XLogP6.00
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-(2-methoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 4240330
3-(2,4-dimethoxyphenyl)-5-[(5-phenyl-4-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 4313568
5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole
CID 9439761
5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 4214348
3-(2-chlorophenyl)-5-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 9439763
3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601566
5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 84603191
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8522837
3-(2,4-dimethoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55363541
3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 16560426
5-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 4555507
3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38870928

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 43031687) is 3-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is CCCn1c(SCc2nc(-c3ccccc3Cl)no2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is GCSQGXTUOGWAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5OS/c1-2-11-27-19(13-7-9-14(21)10-8-13)24-25-20(27)29-12-17-23-18(26-28-17)15-5-3-4-6-16(15)22/h3-10H,2,11-12H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 446.36 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 43031687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).