3-(5-benzyl-1H-1,2,4-triazol-3-yl)-5-(2-methylpropyl)-1,2-oxazole

C16H18N4O — CID 50977363

IUPAC3-(5-benzyl-1H-1,2,4-triazol-3-yl)-5-(2-methylpropyl)-1,2-oxazole
SMILESCC(C)Cc1cc(-c2n[nH]c(Cc3ccccc3)n2)no1
InChIInChI=1S/C16H18N4O/c1-11(2)8-13-10-14(20-21-13)16-17-15(18-19-16)9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,18,19)
InChIKeyQGSWNWBQZNFVGI-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.25
Rot. Bonds5

About 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-5-(2-methylpropyl)-1,2-oxazole

3-(5-benzyl-1H-1,2,4-triazol-3-yl)-5-(2-methylpropyl)-1,2-oxazole (PubChem CID 50977363) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-5-(2-methylpropyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(5-benzyl-1H-1,2,4-triazol-3-yl)-5-(2-methylpropyl)-1,2-oxazole
PubChem CID50977363
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-(5-benzyl-1H-1,2,4-triazol-3-yl)-5-(2-methylpropyl)-1,2-oxazole
SMILESCC(C)Cc1cc(-c2n[nH]c(Cc3ccccc3)n2)no1
InChIInChI=1S/C16H18N4O/c1-11(2)8-13-10-14(20-21-13)16-17-15(18-19-16)9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,18,19)
InChIKeyQGSWNWBQZNFVGI-UHFFFAOYSA-N
XLogP3.25
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chlorophenyl)-5-(2-methylpropyl)-1,2-oxazole
CID 173191534
5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole
CID 912792
4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol
CID 918324
3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
CID 82568454
5-benzyl-N-methyl-1H-1,2,4-triazol-3-amine
CID 172619623
5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 62539638
5-benzyl-3-tert-butyl-1H-1,2,4-triazole
CID 163550877
3-(furan-2-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole
CID 167964392
5-(methoxymethyl)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1,2-oxazole
CID 66155370
5-(methoxymethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2-oxazole
CID 66158539
5-benzyl-3-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole
CID 50971345
3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-benzoxazole
CID 46990735

Frequently Asked Questions

What is the IUPAC name of 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-5-(2-methylpropyl)-1,2-oxazole?
The IUPAC name of 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-5-(2-methylpropyl)-1,2-oxazole (CID 50977363) is 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-5-(2-methylpropyl)-1,2-oxazole.
What is the SMILES notation for 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-5-(2-methylpropyl)-1,2-oxazole?
The canonical SMILES for 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-5-(2-methylpropyl)-1,2-oxazole is CC(C)Cc1cc(-c2n[nH]c(Cc3ccccc3)n2)no1.
What is the InChIKey of 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-5-(2-methylpropyl)-1,2-oxazole?
The InChIKey is QGSWNWBQZNFVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-11(2)8-13-10-14(20-21-13)16-17-15(18-19-16)9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,18,19).
What are the key properties of 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-5-(2-methylpropyl)-1,2-oxazole?
3-(5-benzyl-1H-1,2,4-triazol-3-yl)-5-(2-methylpropyl)-1,2-oxazole has a molecular weight of 282.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-5-(2-methylpropyl)-1,2-oxazole is sourced from PubChem (CID 50977363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).