1-(5-bromo-3-methyltriazol-4-yl)-2-(3-chlorophenoxy)propan-1-ol

C12H13BrClN3O2 — CID 106465641

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-(3-chlorophenoxy)propan-1-ol
SMILESCC(Oc1cccc(Cl)c1)C(O)c1c(Br)nnn1C
InChIInChI=1S/C12H13BrClN3O2/c1-7(19-9-5-3-4-8(14)6-9)11(18)10-12(13)15-16-17(10)2/h3-7,11,18H,1-2H3
InChIKeyVXVPAXCIAMHTBY-UHFFFAOYSA-N
MW346.61 g/mol
LogP2.73
Rot. Bonds4

About 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-chlorophenoxy)propan-1-ol

1-(5-bromo-3-methyltriazol-4-yl)-2-(3-chlorophenoxy)propan-1-ol (PubChem CID 106465641) has the molecular formula C12H13BrClN3O2 and a molecular weight of 346.61 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-chlorophenoxy)propan-1-ol.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-(3-chlorophenoxy)propan-1-ol
PubChem CID106465641
Molecular FormulaC12H13BrClN3O2
Molecular Weight346.61 g/mol
Exact Mass344.99
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-(3-chlorophenoxy)propan-1-ol
SMILESCC(Oc1cccc(Cl)c1)C(O)c1c(Br)nnn1C
InChIInChI=1S/C12H13BrClN3O2/c1-7(19-9-5-3-4-8(14)6-9)11(18)10-12(13)15-16-17(10)2/h3-7,11,18H,1-2H3
InChIKeyVXVPAXCIAMHTBY-UHFFFAOYSA-N
XLogP2.73
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(5-bromo-3-methyltriazol-4-yl)-2-(3-chlorophenoxy)propyl]hydrazine
CID 106466368
1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-chlorophenoxy)propan-1-ol
CID 105132444
2-(3-chlorophenoxy)-1-pyrimidin-5-ylpropan-1-ol
CID 105083696
1-(3-bromothiophen-2-yl)-2-(3-chlorophenoxy)propan-1-ol
CID 105119310
2-(3-chlorophenoxy)-1-(2,4,5-trimethylphenyl)propan-1-ol
CID 105103501
2-(3-chlorophenoxy)-1-(4-methyl-3-pyridinyl)propan-1-ol
CID 105110798
3-(3-chlorophenoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol
CID 105107078
3-(3-chlorophenoxy)-1-(2-methyltetrazol-5-yl)butan-2-ol
CID 107065734
2-(3-chlorophenoxy)-1-(2-fluorophenyl)propan-1-ol
CID 105083853
4-(3-chlorophenoxy)-2,2-dimethylpentan-3-ol
CID 105096700
4-(3-chlorophenoxy)-2-methylpent-1-en-3-ol
CID 105110444
2-(3-chlorophenoxy)-1-(4-fluoro-3-methylphenyl)propan-1-ol
CID 105093982

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-chlorophenoxy)propan-1-ol?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-chlorophenoxy)propan-1-ol (CID 106465641) is 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-chlorophenoxy)propan-1-ol.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-chlorophenoxy)propan-1-ol?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-chlorophenoxy)propan-1-ol is CC(Oc1cccc(Cl)c1)C(O)c1c(Br)nnn1C.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-chlorophenoxy)propan-1-ol?
The InChIKey is VXVPAXCIAMHTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O2/c1-7(19-9-5-3-4-8(14)6-9)11(18)10-12(13)15-16-17(10)2/h3-7,11,18H,1-2H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-chlorophenoxy)propan-1-ol?
1-(5-bromo-3-methyltriazol-4-yl)-2-(3-chlorophenoxy)propan-1-ol has a molecular weight of 346.61 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-chlorophenoxy)propan-1-ol is sourced from PubChem (CID 106465641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).