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

C18H13ClF2N6O2S — CID 31991974

IUPAC3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2nnc(-c3ccccc3Cl)o2)nnc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H13ClF2N6O2S/c19-13-4-2-1-3-12(13)16-25-23-14(29-16)9-30-18-26-24-15(27(18)22)10-5-7-11(8-6-10)28-17(20)21/h1-8,17H,9,22H2
InChIKeyITRXPASPLXVOFT-UHFFFAOYSA-N
MW450.86 g/mol
LogP4.26
Rot. Bonds7

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

3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine (PubChem CID 31991974) has the molecular formula C18H13ClF2N6O2S and a molecular weight of 450.86 g/mol. Its IUPAC name is 3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
PubChem CID31991974
Molecular FormulaC18H13ClF2N6O2S
Molecular Weight450.86 g/mol
Exact Mass450.05
IUPAC Name3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2nnc(-c3ccccc3Cl)o2)nnc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H13ClF2N6O2S/c19-13-4-2-1-3-12(13)16-25-23-14(29-16)9-30-18-26-24-15(27(18)22)10-5-7-11(8-6-10)28-17(20)21/h1-8,17H,9,22H2
InChIKeyITRXPASPLXVOFT-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-(2-chlorophenyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601584
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
CID 27716402
3-(2,5-dichlorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2426956
4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2650804
2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 42549524
2-(2-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 112773919
3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 18275369
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
CID 16544682
N-[4-[5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 92645326
3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 9408314
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2524873

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine (CID 31991974) is 3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine is Nn1c(SCc2nnc(-c3ccccc3Cl)o2)nnc1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine?
The InChIKey is ITRXPASPLXVOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N6O2S/c19-13-4-2-1-3-12(13)16-25-23-14(29-16)9-30-18-26-24-15(27(18)22)10-5-7-11(8-6-10)28-17(20)21/h1-8,17H,9,22H2.
What are the key properties of 3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine?
3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-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-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 31991974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).