N-[1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine

C20H17ClF2N6O — CID 11553762

IUPACN-[1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESCC(c1noc(-c2cccc(Cl)c2)n1)N(C)c1nnc(-c2cc(F)cc(F)c2)n1C
InChIInChI=1S/C20H17ClF2N6O/c1-11(17-24-19(30-27-17)12-5-4-6-14(21)7-12)28(2)20-26-25-18(29(20)3)13-8-15(22)10-16(23)9-13/h4-11H,1-3H3
InChIKeyFMUXBAUAHITMRX-UHFFFAOYSA-N
MW430.85 g/mol
LogP4.66
Rot. Bonds5

About N-[1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine

N-[1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine (PubChem CID 11553762) has the molecular formula C20H17ClF2N6O and a molecular weight of 430.85 g/mol. Its IUPAC name is N-[1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
PubChem CID11553762
Molecular FormulaC20H17ClF2N6O
Molecular Weight430.85 g/mol
Exact Mass430.11
IUPAC NameN-[1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESCC(c1noc(-c2cccc(Cl)c2)n1)N(C)c1nnc(-c2cc(F)cc(F)c2)n1C
InChIInChI=1S/C20H17ClF2N6O/c1-11(17-24-19(30-27-17)12-5-4-6-14(21)7-12)28(2)20-26-25-18(29(20)3)13-8-15(22)10-16(23)9-13/h4-11H,1-3H3
InChIKeyFMUXBAUAHITMRX-UHFFFAOYSA-N
XLogP4.66
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The IUPAC name of N-[1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine (CID 11553762) is N-[1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine is CC(c1noc(-c2cccc(Cl)c2)n1)N(C)c1nnc(-c2cc(F)cc(F)c2)n1C.
What is the InChIKey of N-[1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The InChIKey is FMUXBAUAHITMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N6O/c1-11(17-24-19(30-27-17)12-5-4-6-14(21)7-12)28(2)20-26-25-18(29(20)3)13-8-15(22)10-16(23)9-13/h4-11H,1-3H3.
What are the key properties of N-[1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
N-[1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine has a molecular weight of 430.85 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 11553762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).