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

C19H13ClF3N5OS — CID 2819974

IUPAC5-(4-chlorophenyl)-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole
SMILESCn1c(SCc2cccc(-c3noc(-c4ccc(Cl)cc4)n3)c2)nnc1C(F)(F)F
InChIInChI=1S/C19H13ClF3N5OS/c1-28-17(19(21,22)23)25-26-18(28)30-10-11-3-2-4-13(9-11)15-24-16(29-27-15)12-5-7-14(20)8-6-12/h2-9H,10H2,1H3
InChIKeyJFUPBYNZHWLJIP-UHFFFAOYSA-N
MW451.86 g/mol
LogP5.50
Rot. Bonds5

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

5-(4-chlorophenyl)-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole (PubChem CID 2819974) has the molecular formula C19H13ClF3N5OS and a molecular weight of 451.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole
PubChem CID2819974
Molecular FormulaC19H13ClF3N5OS
Molecular Weight451.86 g/mol
Exact Mass451.05
IUPAC Name5-(4-chlorophenyl)-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole
SMILESCn1c(SCc2cccc(-c3noc(-c4ccc(Cl)cc4)n3)c2)nnc1C(F)(F)F
InChIInChI=1S/C19H13ClF3N5OS/c1-28-17(19(21,22)23)25-26-18(28)30-10-11-3-2-4-13(9-11)15-24-16(29-27-15)12-5-7-14(20)8-6-12/h2-9H,10H2,1H3
InChIKeyJFUPBYNZHWLJIP-UHFFFAOYSA-N
XLogP5.50
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.86
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-chlorophenyl)-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole (CID 2819974) is 5-(4-chlorophenyl)-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole is Cn1c(SCc2cccc(-c3noc(-c4ccc(Cl)cc4)n3)c2)nnc1C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole?
The InChIKey is JFUPBYNZHWLJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5OS/c1-28-17(19(21,22)23)25-26-18(28)30-10-11-3-2-4-13(9-11)15-24-16(29-27-15)12-5-7-14(20)8-6-12/h2-9H,10H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole?
5-(4-chlorophenyl)-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 451.86 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2819974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).