3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine

C18H19F3N6OS — CID 30764036

IUPAC3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nnc1C1CCCCC1
InChIInChI=1S/C18H19F3N6OS/c19-18(20,21)13-8-6-11(7-9-13)15-23-14(28-26-15)10-29-17-25-24-16(27(17)22)12-4-2-1-3-5-12/h6-9,12H,1-5,10,22H2
InChIKeyLLTIBWRULKUXEJ-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.40
Rot. Bonds5

About 3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine

3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 30764036) has the molecular formula C18H19F3N6OS and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID30764036
Molecular FormulaC18H19F3N6OS
Molecular Weight424.45 g/mol
Exact Mass424.13
IUPAC Name3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nnc1C1CCCCC1
InChIInChI=1S/C18H19F3N6OS/c19-18(20,21)13-8-6-11(7-9-13)15-23-14(28-26-15)10-29-17-25-24-16(27(17)22)12-4-2-1-3-5-12/h6-9,12H,1-5,10,22H2
InChIKeyLLTIBWRULKUXEJ-UHFFFAOYSA-N
XLogP4.40
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32617160
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32627243
5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32654652
5-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 74627392
5-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46517084
5-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 30764698
3-(2,4-dichlorophenyl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 32738293
5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32656314
5-[(4-fluorophenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 55530125
3-methyl-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 8521474
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine
CID 35355746
2-[[5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 32654171

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 30764036) is 3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nnc1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is LLTIBWRULKUXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6OS/c19-18(20,21)13-8-6-11(7-9-13)15-23-14(28-26-15)10-29-17-25-24-16(27(17)22)12-4-2-1-3-5-12/h6-9,12H,1-5,10,22H2.
What are the key properties of 3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 424.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 30764036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).