(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethoxyphenyl)methanol

C13H16BrN3O4 — CID 106461168

IUPAC(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethoxyphenyl)methanol
SMILESCOc1cc(OC)c(C(O)c2c(Br)nnn2C)cc1OC
InChIInChI=1S/C13H16BrN3O4/c1-17-11(13(14)15-16-17)12(18)7-5-9(20-3)10(21-4)6-8(7)19-2/h5-6,12,18H,1-4H3
InChIKeyLXUGPAQWCLERHH-UHFFFAOYSA-N
MW358.19 g/mol
LogP1.69
Rot. Bonds5

About (5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethoxyphenyl)methanol

(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethoxyphenyl)methanol (PubChem CID 106461168) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethoxyphenyl)methanol.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethoxyphenyl)methanol
PubChem CID106461168
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethoxyphenyl)methanol
SMILESCOc1cc(OC)c(C(O)c2c(Br)nnn2C)cc1OC
InChIInChI=1S/C13H16BrN3O4/c1-17-11(13(14)15-16-17)12(18)7-5-9(20-3)10(21-4)6-8(7)19-2/h5-6,12,18H,1-4H3
InChIKeyLXUGPAQWCLERHH-UHFFFAOYSA-N
XLogP1.69
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5-bromo-3-methyltriazol-4-yl)-(2,4-dimethoxyphenyl)methanol
CID 106461135
(2-amino-5-bromophenyl)-(5-bromo-3-methyltriazol-4-yl)methanol
CID 106461945
(5-bromo-3-methyltriazol-4-yl)-(4-fluoro-2-iodophenyl)methanol
CID 114030491
(5-bromo-3-methyltriazol-4-yl)-(4-chlorophenyl)methanol
CID 106461142
[(5-bromo-3-methyltriazol-4-yl)-(2-methoxy-4-methylphenyl)methyl]hydrazine
CID 106793911
(5-bromo-3-methyltriazol-4-yl)-(2-fluoro-3-methylphenyl)methanol
CID 106465421
(5-bromo-3-methyltriazol-4-yl)-(1,3-thiazol-2-yl)methanol
CID 106461391
(5-bromothiophen-2-yl)-(2,4,5-trimethoxyphenyl)methanol
CID 61081754
(5-bromo-3-methyltriazol-4-yl)-(4-methyl-1,3-thiazol-2-yl)methanol
CID 106461399
(4-bromo-5-chlorothiophen-2-yl)-(5-bromo-3-methyltriazol-4-yl)methanol
CID 106461442
(5-bromo-3-methyltriazol-4-yl)-(3,5-dibromo-2-pyridinyl)methanol
CID 106461393
N-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine
CID 106464593

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethoxyphenyl)methanol?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethoxyphenyl)methanol (CID 106461168) is (5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethoxyphenyl)methanol.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethoxyphenyl)methanol?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethoxyphenyl)methanol is COc1cc(OC)c(C(O)c2c(Br)nnn2C)cc1OC.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethoxyphenyl)methanol?
The InChIKey is LXUGPAQWCLERHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c1-17-11(13(14)15-16-17)12(18)7-5-9(20-3)10(21-4)6-8(7)19-2/h5-6,12,18H,1-4H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethoxyphenyl)methanol?
(5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethoxyphenyl)methanol has a molecular weight of 358.19 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyltriazol-4-yl)-(2,4,5-trimethoxyphenyl)methanol is sourced from PubChem (CID 106461168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).