1-[[(2S,4R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-methyloxolan-2-yl]methyl]-1,2,4-triazole

C16H20BrN3O2 — CID 170223976

IUPAC1-[[(2S,4R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-methyloxolan-2-yl]methyl]-1,2,4-triazole
SMILESCc1cc(Br)ccc1OC[C@@H]1CO[C@](C)(Cn2cncn2)C1
InChIInChI=1S/C16H20BrN3O2/c1-12-5-14(17)3-4-15(12)21-7-13-6-16(2,22-8-13)9-20-11-18-10-19-20/h3-5,10-11,13H,6-9H2,1-2H3/t13-,16+/m1/s1
InChIKeyXPTRPKJUCZBFRC-CJNGLKHVSA-N
MW366.26 g/mol
LogP3.22
Rot. Bonds5

About 1-[[(2S,4R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-methyloxolan-2-yl]methyl]-1,2,4-triazole

1-[[(2S,4R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-methyloxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 170223976) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is 1-[[(2S,4R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-methyloxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2S,4R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-methyloxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID170223976
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC Name1-[[(2S,4R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-methyloxolan-2-yl]methyl]-1,2,4-triazole
SMILESCc1cc(Br)ccc1OC[C@@H]1CO[C@](C)(Cn2cncn2)C1
InChIInChI=1S/C16H20BrN3O2/c1-12-5-14(17)3-4-15(12)21-7-13-6-16(2,22-8-13)9-20-11-18-10-19-20/h3-5,10-11,13H,6-9H2,1-2H3/t13-,16+/m1/s1
InChIKeyXPTRPKJUCZBFRC-CJNGLKHVSA-N
XLogP3.22
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-methyloxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2S,4R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-methyloxolan-2-yl]methyl]-1,2,4-triazole (CID 170223976) is 1-[[(2S,4R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-methyloxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2S,4R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-methyloxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2S,4R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-methyloxolan-2-yl]methyl]-1,2,4-triazole is Cc1cc(Br)ccc1OC[C@@H]1CO[C@](C)(Cn2cncn2)C1.
What is the InChIKey of 1-[[(2S,4R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-methyloxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is XPTRPKJUCZBFRC-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c1-12-5-14(17)3-4-15(12)21-7-13-6-16(2,22-8-13)9-20-11-18-10-19-20/h3-5,10-11,13H,6-9H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of 1-[[(2S,4R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-methyloxolan-2-yl]methyl]-1,2,4-triazole?
1-[[(2S,4R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-methyloxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 366.26 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-methyloxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 170223976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).