3,5-dimethyl-4-[4-methyl-3-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]phenyl]-1,2-oxazole

C21H20N4O — CID 167674168

IUPAC3,5-dimethyl-4-[4-methyl-3-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]phenyl]-1,2-oxazole
SMILESCc1ccc(-c2c(C)noc2C)cc1Cc1ccc(-n2cnnc2)cc1
InChIInChI=1S/C21H20N4O/c1-14-4-7-18(21-15(2)24-26-16(21)3)11-19(14)10-17-5-8-20(9-6-17)25-12-22-23-13-25/h4-9,11-13H,10H2,1-3H3
InChIKeyALXDJEGXRGCWHJ-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.44
Rot. Bonds4

About 3,5-dimethyl-4-[4-methyl-3-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]phenyl]-1,2-oxazole

3,5-dimethyl-4-[4-methyl-3-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]phenyl]-1,2-oxazole (PubChem CID 167674168) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 3,5-dimethyl-4-[4-methyl-3-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]phenyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[4-methyl-3-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]phenyl]-1,2-oxazole
PubChem CID167674168
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name3,5-dimethyl-4-[4-methyl-3-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]phenyl]-1,2-oxazole
SMILESCc1ccc(-c2c(C)noc2C)cc1Cc1ccc(-n2cnnc2)cc1
InChIInChI=1S/C21H20N4O/c1-14-4-7-18(21-15(2)24-26-16(21)3)11-19(14)10-17-5-8-20(9-6-17)25-12-22-23-13-25/h4-9,11-13H,10H2,1-3H3
InChIKeyALXDJEGXRGCWHJ-UHFFFAOYSA-N
XLogP4.44
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[4-methyl-3-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]phenyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[4-methyl-3-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]phenyl]-1,2-oxazole (CID 167674168) is 3,5-dimethyl-4-[4-methyl-3-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]phenyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[4-methyl-3-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]phenyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[4-methyl-3-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]phenyl]-1,2-oxazole is Cc1ccc(-c2c(C)noc2C)cc1Cc1ccc(-n2cnnc2)cc1.
What is the InChIKey of 3,5-dimethyl-4-[4-methyl-3-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]phenyl]-1,2-oxazole?
The InChIKey is ALXDJEGXRGCWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-14-4-7-18(21-15(2)24-26-16(21)3)11-19(14)10-17-5-8-20(9-6-17)25-12-22-23-13-25/h4-9,11-13H,10H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[4-methyl-3-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]phenyl]-1,2-oxazole?
3,5-dimethyl-4-[4-methyl-3-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]phenyl]-1,2-oxazole has a molecular weight of 344.42 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[4-methyl-3-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]phenyl]-1,2-oxazole is sourced from PubChem (CID 167674168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).