3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole

C16H18BrN3O — CID 168835271

IUPAC3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1[C@@H](c1cccc(Br)c1)C1CC2(COC2)C1
InChIInChI=1S/C16H18BrN3O/c1-20-10-18-19-15(20)14(11-3-2-4-13(17)5-11)12-6-16(7-12)8-21-9-16/h2-5,10,12,14H,6-9H2,1H3/t14-/m0/s1
InChIKeyHRWFSHBQVNVJBQ-AWEZNQCLSA-N
MW348.24 g/mol
LogP3.14
Rot. Bonds3

About 3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole

3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole (PubChem CID 168835271) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole
PubChem CID168835271
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1[C@@H](c1cccc(Br)c1)C1CC2(COC2)C1
InChIInChI=1S/C16H18BrN3O/c1-20-10-18-19-15(20)14(11-3-2-4-13(17)5-11)12-6-16(7-12)8-21-9-16/h2-5,10,12,14H,6-9H2,1H3/t14-/m0/s1
InChIKeyHRWFSHBQVNVJBQ-AWEZNQCLSA-N
XLogP3.14
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole with MolForge

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Related Compounds

3-[(3-bromophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole
CID 155435209
3-[(S)-[3-(3-bromophenyl)oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole
CID 139350029
3-[(3-bromo-5-fluorophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole
CID 166080018
3-[(3-bromophenyl)-imidazol-1-ylmethyl]-4-methyl-1,2,4-triazole
CID 168835220
3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane
CID 178119708
3-[[1-(3-bromophenyl)-3,3-difluorocyclobutyl]-fluoromethyl]-4-methyl-1,2,4-triazole
CID 167404357
3-[2-(3-bromophenyl)-1,1-difluoropropyl]-4-methyl-1,2,4-triazole
CID 167404287
3-[(4-methyl-1,2,4-triazol-3-yl)-(3-nitrosophenyl)methyl]cyclobutane-1-carboxylic acid
CID 167186986
6-bromo-2-[3-[(R)-cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753486
(1R)-1-(3-bromophenyl)-N-[(3-methyloxetan-3-yl)methyl]ethanamine
CID 81382574
2-oxaspiro[3.4]octan-6-yl 2-(3-bromophenyl)propanoate
CID 166304156
4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[(1S)-1-(dimethylamino)ethyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 171623177

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole (CID 168835271) is 3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole is Cn1cnnc1[C@@H](c1cccc(Br)c1)C1CC2(COC2)C1.
What is the InChIKey of 3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole?
The InChIKey is HRWFSHBQVNVJBQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-20-10-18-19-15(20)14(11-3-2-4-13(17)5-11)12-6-16(7-12)8-21-9-16/h2-5,10,12,14H,6-9H2,1H3/t14-/m0/s1.
What are the key properties of 3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole?
3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole has a molecular weight of 348.24 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(3-bromophenyl)-(2-oxaspiro[3.3]heptan-6-yl)methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 168835271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).