3-(4-methylphenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole

C14H12N4O — CID 99962981

IUPAC3-(4-methylphenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3cncnc3C)n2)cc1
InChIInChI=1S/C14H12N4O/c1-9-3-5-11(6-4-9)13-17-14(19-18-13)12-7-15-8-16-10(12)2/h3-8H,1-2H3
InChIKeyLBRZVDYDSRFCBZ-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.81
Rot. Bonds2

About 3-(4-methylphenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole

3-(4-methylphenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole (PubChem CID 99962981) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole
PubChem CID99962981
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name3-(4-methylphenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3cncnc3C)n2)cc1
InChIInChI=1S/C14H12N4O/c1-9-3-5-11(6-4-9)13-17-14(19-18-13)12-7-15-8-16-10(12)2/h3-8H,1-2H3
InChIKeyLBRZVDYDSRFCBZ-UHFFFAOYSA-N
XLogP2.81
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole
CID 99963017
3-(3-chlorophenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole
CID 99130253
5-(4-methylpyrimidin-5-yl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 99130250
3-(4-methylphenyl)-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-1,2,4-oxadiazole
CID 75527949
5-(2-methylphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867102
3-(4-methylphenyl)-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,2,4-oxadiazole
CID 75527948
4-methylbenzenethiol;3-phenyl-5-pyrimidin-5-yl-1,2,4-oxadiazole
CID 175582667
3-(4-bromophenyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 752268
5-(2-ethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 19658008
4-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 135977037
4-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 62510834
2-amino-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136712652

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole (CID 99962981) is 3-(4-methylphenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(-c3cncnc3C)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole?
The InChIKey is LBRZVDYDSRFCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c1-9-3-5-11(6-4-9)13-17-14(19-18-13)12-7-15-8-16-10(12)2/h3-8H,1-2H3.
What are the key properties of 3-(4-methylphenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole has a molecular weight of 252.28 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 99962981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).