5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methylpropyl)triazol-4-amine

C14H15ClN6O — CID 94944820

IUPAC5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methylpropyl)triazol-4-amine
SMILESCC(C)Cn1nnc(-c2nc(-c3ccc(Cl)cc3)no2)c1N
InChIInChI=1S/C14H15ClN6O/c1-8(2)7-21-12(16)11(18-20-21)14-17-13(19-22-14)9-3-5-10(15)6-4-9/h3-6,8H,7,16H2,1-2H3
InChIKeyBPCFOFXLMCIMHR-UHFFFAOYSA-N
MW318.77 g/mol
LogP2.89
Rot. Bonds4

About 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methylpropyl)triazol-4-amine

5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methylpropyl)triazol-4-amine (PubChem CID 94944820) has the molecular formula C14H15ClN6O and a molecular weight of 318.77 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methylpropyl)triazol-4-amine.

Molecular Properties

Compound Name5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methylpropyl)triazol-4-amine
PubChem CID94944820
Molecular FormulaC14H15ClN6O
Molecular Weight318.77 g/mol
Exact Mass318.10
IUPAC Name5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methylpropyl)triazol-4-amine
SMILESCC(C)Cn1nnc(-c2nc(-c3ccc(Cl)cc3)no2)c1N
InChIInChI=1S/C14H15ClN6O/c1-8(2)7-21-12(16)11(18-20-21)14-17-13(19-22-14)9-3-5-10(15)6-4-9/h3-6,8H,7,16H2,1-2H3
InChIKeyBPCFOFXLMCIMHR-UHFFFAOYSA-N
XLogP2.89
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.77
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-4-amine
CID 94943137
3-[5-amino-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]propan-1-ol
CID 82211677
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine
CID 7183538
3-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
CID 82207947
methyl 2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]acetate
CID 82202834
5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-phenyltriazol-4-amine
CID 20904427
2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]-N-phenylacetamide
CID 15988295
1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63345393
3-(3-chloro-2-methylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
CID 18591826
3-(3-chloro-4-fluorophenyl)-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)triazol-4-amine
CID 20904400
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-amine
CID 63259809
3-(2-ethylphenyl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-4-amine
CID 20904364

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methylpropyl)triazol-4-amine?
The IUPAC name of 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methylpropyl)triazol-4-amine (CID 94944820) is 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methylpropyl)triazol-4-amine.
What is the SMILES notation for 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methylpropyl)triazol-4-amine?
The canonical SMILES for 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methylpropyl)triazol-4-amine is CC(C)Cn1nnc(-c2nc(-c3ccc(Cl)cc3)no2)c1N.
What is the InChIKey of 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methylpropyl)triazol-4-amine?
The InChIKey is BPCFOFXLMCIMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O/c1-8(2)7-21-12(16)11(18-20-21)14-17-13(19-22-14)9-3-5-10(15)6-4-9/h3-6,8H,7,16H2,1-2H3.
What are the key properties of 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methylpropyl)triazol-4-amine?
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methylpropyl)triazol-4-amine has a molecular weight of 318.77 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methylpropyl)triazol-4-amine is sourced from PubChem (CID 94944820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).