3-(3-chloro-2-methylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine

C17H12ClFN6O — CID 18591826

IUPAC3-(3-chloro-2-methylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
SMILESCc1c(Cl)cccc1-n1nnc(-c2nc(-c3ccc(F)cc3)no2)c1N
InChIInChI=1S/C17H12ClFN6O/c1-9-12(18)3-2-4-13(9)25-15(20)14(22-24-25)17-21-16(23-26-17)10-5-7-11(19)8-6-10/h2-8H,20H2,1H3
InChIKeyQRHBFVFWSSAYSM-UHFFFAOYSA-N
MW370.78 g/mol
LogP3.67
Rot. Bonds3

About 3-(3-chloro-2-methylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine

3-(3-chloro-2-methylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine (PubChem CID 18591826) has the molecular formula C17H12ClFN6O and a molecular weight of 370.78 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
PubChem CID18591826
Molecular FormulaC17H12ClFN6O
Molecular Weight370.78 g/mol
Exact Mass370.07
IUPAC Name3-(3-chloro-2-methylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
SMILESCc1c(Cl)cccc1-n1nnc(-c2nc(-c3ccc(F)cc3)no2)c1N
InChIInChI=1S/C17H12ClFN6O/c1-9-12(18)3-2-4-13(9)25-15(20)14(22-24-25)17-21-16(23-26-17)10-5-7-11(19)8-6-10/h2-8H,20H2,1H3
InChIKeyQRHBFVFWSSAYSM-UHFFFAOYSA-N
XLogP3.67
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.78
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,3-dimethylphenyl)-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
CID 20904403
5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-phenyltriazol-4-amine
CID 20904427
3-(2,3-dimethylphenyl)-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
CID 20904472
3-(2-chlorophenyl)-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)triazol-4-amine
CID 7185189
3-(2-ethylphenyl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-4-amine
CID 20904364
2-(3-chloro-2-methylphenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 3739978
5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 20937970
3-(3-chloro-4-fluorophenyl)-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)triazol-4-amine
CID 20904400
3-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
CID 82207947
3-(3-methylphenyl)-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)triazol-4-amine
CID 20904392
5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-amine
CID 7184943
3-(3-chloro-2-methylphenyl)-5-pyridin-2-yltriazol-4-amine
CID 82370168

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine (CID 18591826) is 3-(3-chloro-2-methylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine is Cc1c(Cl)cccc1-n1nnc(-c2nc(-c3ccc(F)cc3)no2)c1N.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
The InChIKey is QRHBFVFWSSAYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN6O/c1-9-12(18)3-2-4-13(9)25-15(20)14(22-24-25)17-21-16(23-26-17)10-5-7-11(19)8-6-10/h2-8H,20H2,1H3.
What are the key properties of 3-(3-chloro-2-methylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
3-(3-chloro-2-methylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine has a molecular weight of 370.78 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine is sourced from PubChem (CID 18591826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).