2-(3,4-dichlorophenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole

C15H8Cl2N4O — CID 50881757

IUPAC2-(3,4-dichlorophenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole
SMILESClc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1Cl
InChIInChI=1S/C15H8Cl2N4O/c16-11-3-1-9(5-12(11)17)15-20-13-6-10(2-4-14(13)22-15)21-7-18-19-8-21/h1-8H
InChIKeyXLCURXOGRRYLPV-UHFFFAOYSA-N
MW331.16 g/mol
LogP4.38
Rot. Bonds2

About 2-(3,4-dichlorophenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole

2-(3,4-dichlorophenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole (PubChem CID 50881757) has the molecular formula C15H8Cl2N4O and a molecular weight of 331.16 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole
PubChem CID50881757
Molecular FormulaC15H8Cl2N4O
Molecular Weight331.16 g/mol
Exact Mass330.01
IUPAC Name2-(3,4-dichlorophenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole
SMILESClc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1Cl
InChIInChI=1S/C15H8Cl2N4O/c16-11-3-1-9(5-12(11)17)15-20-13-6-10(2-4-14(13)22-15)21-7-18-19-8-21/h1-8H
InChIKeyXLCURXOGRRYLPV-UHFFFAOYSA-N
XLogP4.38
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 54.38
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
[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanol
CID 82357851
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide
CID 1017703
2-(3,4-dichlorophenyl)-5-(furan-2-yl)-1,3-benzoxazole
CID 168527045
2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
CID 56772328
5-methyl-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole
CID 50849743
5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole
CID 91677456
2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168518766
2-chloro-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 91683555
2-(2,4-dichlorophenyl)-5-pyrrol-1-yl-1,3-benzoxazole
CID 91674929
2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 735973
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroacetamide
CID 17334912

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
The IUPAC name of 2-(3,4-dichlorophenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole (CID 50881757) is 2-(3,4-dichlorophenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(3,4-dichlorophenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole is Clc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1Cl.
What is the InChIKey of 2-(3,4-dichlorophenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
The InChIKey is XLCURXOGRRYLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2N4O/c16-11-3-1-9(5-12(11)17)15-20-13-6-10(2-4-14(13)22-15)21-7-18-19-8-21/h1-8H.
What are the key properties of 2-(3,4-dichlorophenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
2-(3,4-dichlorophenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole has a molecular weight of 331.16 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-5-(1,2,4-triazol-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 50881757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).