N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline

C18H16N6O — CID 71863666

IUPACN-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESc1ccc(Cc2nc(CNc3ccc(-n4cncn4)cc3)no2)cc1
InChIInChI=1S/C18H16N6O/c1-2-4-14(5-3-1)10-18-22-17(23-25-18)11-20-15-6-8-16(9-7-15)24-13-19-12-21-24/h1-9,12-13,20H,10-11H2
InChIKeyPVIWBHRWJVMBFK-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.85
Rot. Bonds6

About N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline

N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 71863666) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
PubChem CID71863666
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC NameN-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESc1ccc(Cc2nc(CNc3ccc(-n4cncn4)cc3)no2)cc1
InChIInChI=1S/C18H16N6O/c1-2-4-14(5-3-1)10-18-22-17(23-25-18)11-20-15-6-8-16(9-7-15)24-13-19-12-21-24/h1-9,12-13,20H,10-11H2
InChIKeyPVIWBHRWJVMBFK-UHFFFAOYSA-N
XLogP2.85
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline (CID 71863666) is N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline is c1ccc(Cc2nc(CNc3ccc(-n4cncn4)cc3)no2)cc1.
What is the InChIKey of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is PVIWBHRWJVMBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c1-2-4-14(5-3-1)10-18-22-17(23-25-18)11-20-15-6-8-16(9-7-15)24-13-19-12-21-24/h1-9,12-13,20H,10-11H2.
What are the key properties of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 332.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 71863666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).