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

C16H12N4O — CID 50849470

IUPAC5-methyl-2-[3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole
SMILESCc1ccc2oc(-c3cccc(-n4cnnc4)c3)nc2c1
InChIInChI=1S/C16H12N4O/c1-11-5-6-15-14(7-11)19-16(21-15)12-3-2-4-13(8-12)20-9-17-18-10-20/h2-10H,1H3
InChIKeyUPOATTNRVYXYQV-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.38
Rot. Bonds2

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

5-methyl-2-[3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole (PubChem CID 50849470) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-methyl-2-[3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-methyl-2-[3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole
PubChem CID50849470
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name5-methyl-2-[3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole
SMILESCc1ccc2oc(-c3cccc(-n4cnnc4)c3)nc2c1
InChIInChI=1S/C16H12N4O/c1-11-5-6-15-14(7-11)19-16(21-15)12-3-2-4-13(8-12)20-9-17-18-10-20/h2-10H,1H3
InChIKeyUPOATTNRVYXYQV-UHFFFAOYSA-N
XLogP3.38
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
5-methyl-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole
CID 50849743
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
2-(3,4-dichlorophenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole
CID 50881757
5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole
CID 91677456
2-(3,5-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089200
2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
CID 56772328
2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 22960109
6-methyl-2-(3-methylphenyl)-1,3-benzoxazole
CID 17360080
1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 4099153
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1-phenylmethanimine
CID 555899
2-(3,5-dibromo-4-methylphenyl)-5-methyl-1,3-benzoxazole
CID 50880177

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 5-methyl-2-[3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole (CID 50849470) is 5-methyl-2-[3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 5-methyl-2-[3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 5-methyl-2-[3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole is Cc1ccc2oc(-c3cccc(-n4cnnc4)c3)nc2c1.
What is the InChIKey of 5-methyl-2-[3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole?
The InChIKey is UPOATTNRVYXYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c1-11-5-6-15-14(7-11)19-16(21-15)12-3-2-4-13(8-12)20-9-17-18-10-20/h2-10H,1H3.
What are the key properties of 5-methyl-2-[3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole?
5-methyl-2-[3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole has a molecular weight of 276.30 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 50849470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).