(2S)-1-[3-(4-bromophenyl)-5-methyl-1,2,4-triazol-1-yl]-3-methoxypropan-2-ol

C13H16BrN3O2 — CID 122135390

IUPAC(2S)-1-[3-(4-bromophenyl)-5-methyl-1,2,4-triazol-1-yl]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)Cn1nc(-c2ccc(Br)cc2)nc1C
InChIInChI=1S/C13H16BrN3O2/c1-9-15-13(10-3-5-11(14)6-4-10)16-17(9)7-12(18)8-19-2/h3-6,12,18H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyXSQJJSFSBLTLQW-LBPRGKRZSA-N
MW326.19 g/mol
LogP2.02
Rot. Bonds5

About (2S)-1-[3-(4-bromophenyl)-5-methyl-1,2,4-triazol-1-yl]-3-methoxypropan-2-ol

(2S)-1-[3-(4-bromophenyl)-5-methyl-1,2,4-triazol-1-yl]-3-methoxypropan-2-ol (PubChem CID 122135390) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is (2S)-1-[3-(4-bromophenyl)-5-methyl-1,2,4-triazol-1-yl]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-(4-bromophenyl)-5-methyl-1,2,4-triazol-1-yl]-3-methoxypropan-2-ol
PubChem CID122135390
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name(2S)-1-[3-(4-bromophenyl)-5-methyl-1,2,4-triazol-1-yl]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)Cn1nc(-c2ccc(Br)cc2)nc1C
InChIInChI=1S/C13H16BrN3O2/c1-9-15-13(10-3-5-11(14)6-4-10)16-17(9)7-12(18)8-19-2/h3-6,12,18H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyXSQJJSFSBLTLQW-LBPRGKRZSA-N
XLogP2.02
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[3-(4-bromophenyl)-5-methyl-1,2,4-triazol-1-yl]-3-methoxypropan-2-ol with MolForge

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Related Compounds

2-[3-(4-Bromo-2-fluorophenyl)-1,2,4-triazol-1-yl]ethanol
CID 58371860
3-(4-Bromo-2-fluorophenyl)-1-(2-methoxyethyl)-1,2,4-triazole
CID 58371949
2-[[3-(4-Bromo-2-fluorophenyl)-5-propan-2-yloxy-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 123894809
5-(4-Bromophenyl)-1-(propoxymethyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 163922959
1-[3,5-Bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propan-2-ol
CID 170665247
3,5-Bis(4-bromo-2-fluorophenyl)-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole
CID 170665350
2-[2-[3,5-Bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethoxy]ethanol
CID 170665378
3,5-Bis(4-bromo-2-fluorophenyl)-4-[2-(2-ethoxyethoxy)ethyl]-1,2,4-triazole
CID 170665428
5-(4-Bromophenyl)-1,3-dimethyl-1,2,4-triazole
CID 82481406
5-(4-Bromophenyl)-4-methyl-4h-1,2,4-triazol-3-ylmethanol
CID 115396985
2-[5-(2-Bromophenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol
CID 57346084
[2-[(4-Bromo-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 65650213

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(4-bromophenyl)-5-methyl-1,2,4-triazol-1-yl]-3-methoxypropan-2-ol?
The IUPAC name of (2S)-1-[3-(4-bromophenyl)-5-methyl-1,2,4-triazol-1-yl]-3-methoxypropan-2-ol (CID 122135390) is (2S)-1-[3-(4-bromophenyl)-5-methyl-1,2,4-triazol-1-yl]-3-methoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[3-(4-bromophenyl)-5-methyl-1,2,4-triazol-1-yl]-3-methoxypropan-2-ol?
The canonical SMILES for (2S)-1-[3-(4-bromophenyl)-5-methyl-1,2,4-triazol-1-yl]-3-methoxypropan-2-ol is COC[C@@H](O)Cn1nc(-c2ccc(Br)cc2)nc1C.
What is the InChIKey of (2S)-1-[3-(4-bromophenyl)-5-methyl-1,2,4-triazol-1-yl]-3-methoxypropan-2-ol?
The InChIKey is XSQJJSFSBLTLQW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-9-15-13(10-3-5-11(14)6-4-10)16-17(9)7-12(18)8-19-2/h3-6,12,18H,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-[3-(4-bromophenyl)-5-methyl-1,2,4-triazol-1-yl]-3-methoxypropan-2-ol?
(2S)-1-[3-(4-bromophenyl)-5-methyl-1,2,4-triazol-1-yl]-3-methoxypropan-2-ol has a molecular weight of 326.19 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(4-bromophenyl)-5-methyl-1,2,4-triazol-1-yl]-3-methoxypropan-2-ol is sourced from PubChem (CID 122135390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).