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

C11H9ClN6O — CID 55115296

IUPAC5-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2nc(Cc3ccc(Cl)cc3)no2)n1
InChIInChI=1S/C11H9ClN6O/c12-7-3-1-6(2-4-7)5-8-14-10(19-18-8)9-15-11(13)17-16-9/h1-4H,5H2,(H3,13,15,16,17)
InChIKeyROWSMIWBTYGVAT-UHFFFAOYSA-N
MW276.69 g/mol
LogP1.68
Rot. Bonds3

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

5-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine (PubChem CID 55115296) has the molecular formula C11H9ClN6O and a molecular weight of 276.69 g/mol. Its IUPAC name is 5-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
PubChem CID55115296
Molecular FormulaC11H9ClN6O
Molecular Weight276.69 g/mol
Exact Mass276.05
IUPAC Name5-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2nc(Cc3ccc(Cl)cc3)no2)n1
InChIInChI=1S/C11H9ClN6O/c12-7-3-1-6(2-4-7)5-8-14-10(19-18-8)9-15-11(13)17-16-9/h1-4H,5H2,(H3,13,15,16,17)
InChIKeyROWSMIWBTYGVAT-UHFFFAOYSA-N
XLogP1.68
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine with MolForge

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Related Compounds

2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
CID 81498941
3-[(4-chlorophenyl)methyl]-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 2259107
5-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
CID 65131001
5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
CID 106818724
5-[3-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
CID 103442682
[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 18523550
[4-[5-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]phenyl]methanol
CID 56885878
5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
CID 62793211
2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43329989
1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 55202025
5-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-[2-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine
CID 28766344
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 115436481

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine (CID 55115296) is 5-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(-c2nc(Cc3ccc(Cl)cc3)no2)n1.
What is the InChIKey of 5-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The InChIKey is ROWSMIWBTYGVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6O/c12-7-3-1-6(2-4-7)5-8-14-10(19-18-8)9-15-11(13)17-16-9/h1-4H,5H2,(H3,13,15,16,17).
What are the key properties of 5-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
5-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine has a molecular weight of 276.69 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 55115296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).