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

C19H20F3N5OS — CID 32617160

IUPAC5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1nnc(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1C1CCCCC1
InChIInChI=1S/C19H20F3N5OS/c1-12-24-25-18(27(12)15-5-3-2-4-6-15)29-11-16-23-17(26-28-16)13-7-9-14(10-8-13)19(20,21)22/h7-10,15H,2-6,11H2,1H3
InChIKeyWTHMPHUFIHSGLF-UHFFFAOYSA-N
MW423.46 g/mol
LogP5.45
Rot. Bonds5

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

5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 32617160) has the molecular formula C19H20F3N5OS and a molecular weight of 423.46 g/mol. Its IUPAC name is 5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID32617160
Molecular FormulaC19H20F3N5OS
Molecular Weight423.46 g/mol
Exact Mass423.13
IUPAC Name5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1nnc(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1C1CCCCC1
InChIInChI=1S/C19H20F3N5OS/c1-12-24-25-18(27(12)15-5-3-2-4-6-15)29-11-16-23-17(26-28-16)13-7-9-14(10-8-13)19(20,21)22/h7-10,15H,2-6,11H2,1H3
InChIKeyWTHMPHUFIHSGLF-UHFFFAOYSA-N
XLogP5.45
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 30764698
5-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46517084
3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 30764036
5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32654652
5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32656314
5-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 74627392
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32627243
5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 8723550
4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole
CID 16516707
5-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 21380876
5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 24613682
3-(2,4-dichlorophenyl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 32738293

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 32617160) is 5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is Cc1nnc(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1C1CCCCC1.
What is the InChIKey of 5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is WTHMPHUFIHSGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5OS/c1-12-24-25-18(27(12)15-5-3-2-4-6-15)29-11-16-23-17(26-28-16)13-7-9-14(10-8-13)19(20,21)22/h7-10,15H,2-6,11H2,1H3.
What are the key properties of 5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 423.46 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 32617160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).