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

C18H13ClF2N6O2S — CID 27716402

IUPAC3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2nc(-c3cccc(Cl)c3)no2)nnc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H13ClF2N6O2S/c19-12-3-1-2-11(8-12)15-23-14(29-26-15)9-30-18-25-24-16(27(18)22)10-4-6-13(7-5-10)28-17(20)21/h1-8,17H,9,22H2
InChIKeyUDFCKUYWMPGOHL-UHFFFAOYSA-N
MW450.86 g/mol
LogP4.26
Rot. Bonds7

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

3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine (PubChem CID 27716402) has the molecular formula C18H13ClF2N6O2S and a molecular weight of 450.86 g/mol. Its IUPAC name is 3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
PubChem CID27716402
Molecular FormulaC18H13ClF2N6O2S
Molecular Weight450.86 g/mol
Exact Mass450.05
IUPAC Name3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2nc(-c3cccc(Cl)c3)no2)nnc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H13ClF2N6O2S/c19-12-3-1-2-11(8-12)15-23-14(29-26-15)9-30-18-25-24-16(27(18)22)10-4-6-13(7-5-10)28-17(20)21/h1-8,17H,9,22H2
InChIKeyUDFCKUYWMPGOHL-UHFFFAOYSA-N
XLogP4.26
TPSA104.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.86
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
CID 16544696
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 8523070
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8522837
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 40764357
3-(4-tert-butylphenyl)-5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 55309016
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
CID 16544682
3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
CID 31991974
5-[(5-bromo-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 67070992
3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601566
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-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 84603191
3-(3-chlorophenyl)-5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38081992

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine (CID 27716402) is 3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine is Nn1c(SCc2nc(-c3cccc(Cl)c3)no2)nnc1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine?
The InChIKey is UDFCKUYWMPGOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N6O2S/c19-12-3-1-2-11(8-12)15-23-14(29-26-15)9-30-18-25-24-16(27(18)22)10-4-6-13(7-5-10)28-17(20)21/h1-8,17H,9,22H2.
What are the key properties of 3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine?
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine has a molecular weight of 450.86 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 27716402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).