3-(4-bromophenyl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole

C12H11BrN4O — CID 59749439

IUPAC3-(4-bromophenyl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
SMILESBrc1ccc(C2=NOC(Cn3ccnn3)C2)cc1
InChIInChI=1S/C12H11BrN4O/c13-10-3-1-9(2-4-10)12-7-11(18-15-12)8-17-6-5-14-16-17/h1-6,11H,7-8H2
InChIKeyZNLHAVOMMDHLMS-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.23
Rot. Bonds3

About 3-(4-bromophenyl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole

3-(4-bromophenyl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole (PubChem CID 59749439) has the molecular formula C12H11BrN4O and a molecular weight of 307.15 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
PubChem CID59749439
Molecular FormulaC12H11BrN4O
Molecular Weight307.15 g/mol
Exact Mass306.01
IUPAC Name3-(4-bromophenyl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
SMILESBrc1ccc(C2=NOC(Cn3ccnn3)C2)cc1
InChIInChI=1S/C12H11BrN4O/c13-10-3-1-9(2-4-10)12-7-11(18-15-12)8-17-6-5-14-16-17/h1-6,11H,7-8H2
InChIKeyZNLHAVOMMDHLMS-UHFFFAOYSA-N
XLogP2.23
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromophenyl)-5-ethyl-4,5-dihydro-1,2-oxazole
CID 23542518
2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
CID 89274764
(5R)-3-[3-fluoro-4-[3-(3-methylazetidin-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
CID 155466603
(5R)-3-[3-fluoro-4-[2-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 59749414
(5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
CID 163201921
3-(3-fluoro-4-piperazin-1-ylphenyl)-5-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1,2-oxazole
CID 142236760
[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane
CID 59749522
5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
CID 175726578
3-[3-fluoro-4-[2-fluoro-4-[5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole
CID 59749498
3-(4-bromophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole
CID 150023445
3-(4-bromophenyl)-5-methoxy-4,5-dihydro-1,2-oxazole
CID 174480257
[3-(4-pyridin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 18698754

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(4-bromophenyl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole (CID 59749439) is 3-(4-bromophenyl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(4-bromophenyl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole is Brc1ccc(C2=NOC(Cn3ccnn3)C2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is ZNLHAVOMMDHLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O/c13-10-3-1-9(2-4-10)12-7-11(18-15-12)8-17-6-5-14-16-17/h1-6,11H,7-8H2.
What are the key properties of 3-(4-bromophenyl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole?
3-(4-bromophenyl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 307.15 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 59749439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).