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

C16H12Cl2F2N4OS — CID 16544696

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H12Cl2F2N4OS/c17-11-4-1-10(13(18)7-11)8-26-16-23-22-14(24(16)21)9-2-5-12(6-3-9)25-15(19)20/h1-7,15H,8,21H2
InChIKeyVBRPOIFBNOFKRQ-UHFFFAOYSA-N
MW417.27 g/mol
LogP4.86
Rot. Bonds6

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

3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine (PubChem CID 16544696) has the molecular formula C16H12Cl2F2N4OS and a molecular weight of 417.27 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
PubChem CID16544696
Molecular FormulaC16H12Cl2F2N4OS
Molecular Weight417.27 g/mol
Exact Mass416.01
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H12Cl2F2N4OS/c17-11-4-1-10(13(18)7-11)8-26-16-23-22-14(24(16)21)9-2-5-12(6-3-9)25-15(19)20/h1-7,15H,8,21H2
InChIKeyVBRPOIFBNOFKRQ-UHFFFAOYSA-N
XLogP4.86
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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
4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2650804
3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 18275369
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 3896541
3-[4-(difluoromethoxy)phenyl]-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 24518792
4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 43018964
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2682621
propan-2-yl 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18271015
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2682632
4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 30064736

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine (CID 16544696) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine is Nn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine?
The InChIKey is VBRPOIFBNOFKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F2N4OS/c17-11-4-1-10(13(18)7-11)8-26-16-23-22-14(24(16)21)9-2-5-12(6-3-9)25-15(19)20/h1-7,15H,8,21H2.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine?
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine has a molecular weight of 417.27 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 16544696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).