3-(3,5-dimethylphenyl)-5-(2H-tetrazol-5-yl)-2,1-benzoxazole

C16H13N5O — CID 169143898

IUPAC3-(3,5-dimethylphenyl)-5-(2H-tetrazol-5-yl)-2,1-benzoxazole
SMILESCc1cc(C)cc(-c2onc3ccc(-c4nn[nH]n4)cc23)c1
InChIInChI=1S/C16H13N5O/c1-9-5-10(2)7-12(6-9)15-13-8-11(16-17-20-21-18-16)3-4-14(13)19-22-15/h3-8H,1-2H3,(H,17,18,20,21)
InChIKeyPYDRHRMQZGFNTG-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.29
Rot. Bonds2

About 3-(3,5-dimethylphenyl)-5-(2H-tetrazol-5-yl)-2,1-benzoxazole

3-(3,5-dimethylphenyl)-5-(2H-tetrazol-5-yl)-2,1-benzoxazole (PubChem CID 169143898) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-5-(2H-tetrazol-5-yl)-2,1-benzoxazole.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-5-(2H-tetrazol-5-yl)-2,1-benzoxazole
PubChem CID169143898
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name3-(3,5-dimethylphenyl)-5-(2H-tetrazol-5-yl)-2,1-benzoxazole
SMILESCc1cc(C)cc(-c2onc3ccc(-c4nn[nH]n4)cc23)c1
InChIInChI=1S/C16H13N5O/c1-9-5-10(2)7-12(6-9)15-13-8-11(16-17-20-21-18-16)3-4-14(13)19-22-15/h3-8H,1-2H3,(H,17,18,20,21)
InChIKeyPYDRHRMQZGFNTG-UHFFFAOYSA-N
XLogP3.29
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-Benzylisoxazol-5-yl)-1h-indazol-3-amine
CID 25165278
(5M)-5-(1H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole
CID 170102160
(5P)-5-(1H-tetrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-2,1-benzoxazole
CID 170102175
1-[3-(3-Methylphenyl)-2,1-benzisoxazol-5-yl]-1-ethanone
CID 5132135
5-[3-(2-methylpropyl)-1,2-oxazol-5-yl]-1H-indazol-3-amine
CID 25165277
(5P)-3-phenyl-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
CID 170101021
(5P)-3-(4-phenoxyphenyl)-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
CID 170102255
N-{(3P)-3-[(5P)-5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide
CID 170102295
(3P,5M)-3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
CID 170102738
N-{4-[(5P)-5-(1H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide
CID 172432146
N-{(3P)-3-[(5P)-5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopentanecarboxamide
CID 172432147
5-(3,5-dimethylisoxazol-4-yl)-1H-indazol-3-amine
CID 44570388

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-5-(2H-tetrazol-5-yl)-2,1-benzoxazole?
The IUPAC name of 3-(3,5-dimethylphenyl)-5-(2H-tetrazol-5-yl)-2,1-benzoxazole (CID 169143898) is 3-(3,5-dimethylphenyl)-5-(2H-tetrazol-5-yl)-2,1-benzoxazole.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-5-(2H-tetrazol-5-yl)-2,1-benzoxazole?
The canonical SMILES for 3-(3,5-dimethylphenyl)-5-(2H-tetrazol-5-yl)-2,1-benzoxazole is Cc1cc(C)cc(-c2onc3ccc(-c4nn[nH]n4)cc23)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-5-(2H-tetrazol-5-yl)-2,1-benzoxazole?
The InChIKey is PYDRHRMQZGFNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c1-9-5-10(2)7-12(6-9)15-13-8-11(16-17-20-21-18-16)3-4-14(13)19-22-15/h3-8H,1-2H3,(H,17,18,20,21).
What are the key properties of 3-(3,5-dimethylphenyl)-5-(2H-tetrazol-5-yl)-2,1-benzoxazole?
3-(3,5-dimethylphenyl)-5-(2H-tetrazol-5-yl)-2,1-benzoxazole has a molecular weight of 291.31 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-5-(2H-tetrazol-5-yl)-2,1-benzoxazole is sourced from PubChem (CID 169143898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).