3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C15H11ClF2N4S — CID 3810232

IUPAC3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2c(F)cccc2F)nnc1-c1ccccc1Cl
InChIInChI=1S/C15H11ClF2N4S/c16-11-5-2-1-4-9(11)14-20-21-15(22(14)19)23-8-10-12(17)6-3-7-13(10)18/h1-7H,8,19H2
InChIKeyINFBJSUVRADENO-UHFFFAOYSA-N
MW352.80 g/mol
LogP3.88
Rot. Bonds4

About 3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 3810232) has the molecular formula C15H11ClF2N4S and a molecular weight of 352.80 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID3810232
Molecular FormulaC15H11ClF2N4S
Molecular Weight352.80 g/mol
Exact Mass352.04
IUPAC Name3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2c(F)cccc2F)nnc1-c1ccccc1Cl
InChIInChI=1S/C15H11ClF2N4S/c16-11-5-2-1-4-9(11)14-20-21-15(22(14)19)23-8-10-12(17)6-3-7-13(10)18/h1-7H,8,19H2
InChIKeyINFBJSUVRADENO-UHFFFAOYSA-N
XLogP3.88
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 937547
3-(2-chlorophenyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601584
3-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazol-4-amine
CID 84601588
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8578135
3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 937212
3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine
CID 9119985
3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 7989790
3-(2-chlorophenyl)-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-4-amine
CID 7171227
3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 2034904
3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601566
methyl 3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 84601563
3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1241890

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 3810232) is 3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2c(F)cccc2F)nnc1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is INFBJSUVRADENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N4S/c16-11-5-2-1-4-9(11)14-20-21-15(22(14)19)23-8-10-12(17)6-3-7-13(10)18/h1-7H,8,19H2.
What are the key properties of 3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 352.80 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 3810232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).