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

C17H14N4O — CID 50849743

IUPAC5-methyl-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole
SMILESCc1ccc2oc(-c3ccc(C)c(-n4cnnc4)c3)nc2c1
InChIInChI=1S/C17H14N4O/c1-11-3-6-16-14(7-11)20-17(22-16)13-5-4-12(2)15(8-13)21-9-18-19-10-21/h3-10H,1-2H3
InChIKeyUSKWOVJDTSGFQD-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.69
Rot. Bonds2

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

5-methyl-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole (PubChem CID 50849743) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 5-methyl-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-methyl-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole
PubChem CID50849743
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name5-methyl-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole
SMILESCc1ccc2oc(-c3ccc(C)c(-n4cnnc4)c3)nc2c1
InChIInChI=1S/C17H14N4O/c1-11-3-6-16-14(7-11)20-17(22-16)13-5-4-12(2)15(8-13)21-9-18-19-10-21/h3-10H,1-2H3
InChIKeyUSKWOVJDTSGFQD-UHFFFAOYSA-N
XLogP3.69
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-2-[3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole
CID 50849470
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 22960109
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
2-(3,5-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089200
7-bromo-5-methoxy-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole
CID 50849758
2-(3,4-dimethoxyphenyl)-5-methyl-1,3-benzoxazole
CID 3159469
2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 735973
2-(3,4-dichlorophenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole
CID 50881757
2-(3,5-dibromo-4-methylphenyl)-5-methyl-1,3-benzoxazole
CID 50880177
5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide
CID 102552415
methyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168548888

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 5-methyl-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole (CID 50849743) is 5-methyl-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 5-methyl-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 5-methyl-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole is Cc1ccc2oc(-c3ccc(C)c(-n4cnnc4)c3)nc2c1.
What is the InChIKey of 5-methyl-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole?
The InChIKey is USKWOVJDTSGFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c1-11-3-6-16-14(7-11)20-17(22-16)13-5-4-12(2)15(8-13)21-9-18-19-10-21/h3-10H,1-2H3.
What are the key properties of 5-methyl-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole?
5-methyl-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole has a molecular weight of 290.33 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 50849743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).