(5-bromo-3-methyltriazol-4-yl)-(2,2-dimethyl-3H-1-benzofuran-7-yl)methanol

C14H16BrN3O2 — CID 106461250

IUPAC(5-bromo-3-methyltriazol-4-yl)-(2,2-dimethyl-3H-1-benzofuran-7-yl)methanol
SMILESCn1nnc(Br)c1C(O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C14H16BrN3O2/c1-14(2)7-8-5-4-6-9(12(8)20-14)11(19)10-13(15)16-17-18(10)3/h4-6,11,19H,7H2,1-3H3
InChIKeyCTZHEAKPQQKZPQ-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.37
Rot. Bonds2

About (5-bromo-3-methyltriazol-4-yl)-(2,2-dimethyl-3H-1-benzofuran-7-yl)methanol

(5-bromo-3-methyltriazol-4-yl)-(2,2-dimethyl-3H-1-benzofuran-7-yl)methanol (PubChem CID 106461250) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-(2,2-dimethyl-3H-1-benzofuran-7-yl)methanol.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-(2,2-dimethyl-3H-1-benzofuran-7-yl)methanol
PubChem CID106461250
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-(2,2-dimethyl-3H-1-benzofuran-7-yl)methanol
SMILESCn1nnc(Br)c1C(O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C14H16BrN3O2/c1-14(2)7-8-5-4-6-9(12(8)20-14)11(19)10-13(15)16-17-18(10)3/h4-6,11,19H,7H2,1-3H3
InChIKeyCTZHEAKPQQKZPQ-UHFFFAOYSA-N
XLogP2.37
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromo-3-methyltriazol-4-yl)-(2-fluoro-3-methylphenyl)methanol
CID 106465421
(2-amino-5-bromophenyl)-(5-bromo-3-methyltriazol-4-yl)methanol
CID 106461945
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid
CID 117314266
N-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide
CID 167881135
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-ol
CID 64567200
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(furan-2-yl)ethanol
CID 83171234
(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol
CID 64506367
methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate
CID 64512701
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propylamino)ethanol
CID 64512125
(7-bromo-1-benzofuran-2-yl)-(5-bromo-3-methyltriazol-4-yl)methanol
CID 106465645
(2,2-dimethyl-3H-1-benzofuran-7-yl)-pyrrolidin-2-ylmethanol
CID 64512506
(5-bromo-3-methyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanol
CID 106465474

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(2,2-dimethyl-3H-1-benzofuran-7-yl)methanol?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(2,2-dimethyl-3H-1-benzofuran-7-yl)methanol (CID 106461250) is (5-bromo-3-methyltriazol-4-yl)-(2,2-dimethyl-3H-1-benzofuran-7-yl)methanol.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-(2,2-dimethyl-3H-1-benzofuran-7-yl)methanol?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-(2,2-dimethyl-3H-1-benzofuran-7-yl)methanol is Cn1nnc(Br)c1C(O)c1cccc2c1OC(C)(C)C2.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-(2,2-dimethyl-3H-1-benzofuran-7-yl)methanol?
The InChIKey is CTZHEAKPQQKZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-14(2)7-8-5-4-6-9(12(8)20-14)11(19)10-13(15)16-17-18(10)3/h4-6,11,19H,7H2,1-3H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-(2,2-dimethyl-3H-1-benzofuran-7-yl)methanol?
(5-bromo-3-methyltriazol-4-yl)-(2,2-dimethyl-3H-1-benzofuran-7-yl)methanol has a molecular weight of 338.21 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyltriazol-4-yl)-(2,2-dimethyl-3H-1-benzofuran-7-yl)methanol is sourced from PubChem (CID 106461250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).