N-(4-chlorophenyl)-3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine

C17H11ClF2N6S — CID 50840475

IUPACN-(4-chlorophenyl)-3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine
SMILESCc1c(-c2nsc(Nc3ccc(Cl)cc3)n2)nnn1-c1cc(F)ccc1F
InChIInChI=1S/C17H11ClF2N6S/c1-9-15(23-25-26(9)14-8-11(19)4-7-13(14)20)16-22-17(27-24-16)21-12-5-2-10(18)3-6-12/h2-8H,1H3,(H,21,22,24)
InChIKeyZBYNPQLKBGMNLA-UHFFFAOYSA-N
MW404.83 g/mol
LogP4.77
Rot. Bonds4

About N-(4-chlorophenyl)-3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine

N-(4-chlorophenyl)-3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine (PubChem CID 50840475) has the molecular formula C17H11ClF2N6S and a molecular weight of 404.83 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine
PubChem CID50840475
Molecular FormulaC17H11ClF2N6S
Molecular Weight404.83 g/mol
Exact Mass404.04
IUPAC NameN-(4-chlorophenyl)-3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine
SMILESCc1c(-c2nsc(Nc3ccc(Cl)cc3)n2)nnn1-c1cc(F)ccc1F
InChIInChI=1S/C17H11ClF2N6S/c1-9-15(23-25-26(9)14-8-11(19)4-7-13(14)20)16-22-17(27-24-16)21-12-5-2-10(18)3-6-12/h2-8H,1H3,(H,21,22,24)
InChIKeyZBYNPQLKBGMNLA-UHFFFAOYSA-N
XLogP4.77
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(4-chlorophenyl)-3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine (CID 50840475) is N-(4-chlorophenyl)-3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(4-chlorophenyl)-3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(4-chlorophenyl)-3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine is Cc1c(-c2nsc(Nc3ccc(Cl)cc3)n2)nnn1-c1cc(F)ccc1F.
What is the InChIKey of N-(4-chlorophenyl)-3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine?
The InChIKey is ZBYNPQLKBGMNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N6S/c1-9-15(23-25-26(9)14-8-11(19)4-7-13(14)20)16-22-17(27-24-16)21-12-5-2-10(18)3-6-12/h2-8H,1H3,(H,21,22,24).
What are the key properties of N-(4-chlorophenyl)-3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine?
N-(4-chlorophenyl)-3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine has a molecular weight of 404.83 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 50840475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).