(5-bromo-3-methyltriazol-4-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanamine

C12H13BrN4O — CID 106464845

IUPAC(5-bromo-3-methyltriazol-4-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanamine
SMILESCn1nnc(Br)c1C(N)c1ccc2c(c1)COC2
InChIInChI=1S/C12H13BrN4O/c1-17-11(12(13)15-16-17)10(14)7-2-3-8-5-18-6-9(8)4-7/h2-4,10H,5-6,14H2,1H3
InChIKeyQKEQAWBWRHKFPK-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.66
Rot. Bonds2

About (5-bromo-3-methyltriazol-4-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanamine

(5-bromo-3-methyltriazol-4-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanamine (PubChem CID 106464845) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanamine.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanamine
PubChem CID106464845
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanamine
SMILESCn1nnc(Br)c1C(N)c1ccc2c(c1)COC2
InChIInChI=1S/C12H13BrN4O/c1-17-11(12(13)15-16-17)10(14)7-2-3-8-5-18-6-9(8)4-7/h2-4,10H,5-6,14H2,1H3
InChIKeyQKEQAWBWRHKFPK-UHFFFAOYSA-N
XLogP1.66
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromo-3-methyltriazol-4-yl)-(4-tert-butylphenyl)methanamine
CID 106465277
(5-bromo-3-methyltriazol-4-yl)-(3,5-difluorophenyl)methanamine
CID 106462222
(5-bromo-3-methyltriazol-4-yl)-(6-methyl-3-pyridinyl)methanamine
CID 106465360
(5-bromo-3-methyltriazol-4-yl)-(2-methylpyrazol-3-yl)methanamine
CID 106464783
(1R)-1-(1,3-dihydro-2-benzofuran-5-yl)ethanamine
CID 82759253
(3,4-diethylphenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanamine
CID 115481937
1,3-dihydro-2-benzofuran-5-yl-(3-propyltriazol-4-yl)methanamine
CID 105038767
1,3-dihydro-2-benzofuran-5-yl-(2-propylpyrazol-3-yl)methanamine
CID 115857588
[(5-bromo-3-methyltriazol-4-yl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]hydrazine
CID 106466707
(5-bromo-3-methyltriazol-4-yl)-(2,3-dihydrofuran-4-yl)methanamine
CID 130597665
1-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropan-1-amine
CID 63019877
(5-bromo-3-methyltriazol-4-yl)-(4-methyl-2-pyridinyl)methanamine
CID 106462380

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanamine?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanamine (CID 106464845) is (5-bromo-3-methyltriazol-4-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanamine.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanamine?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanamine is Cn1nnc(Br)c1C(N)c1ccc2c(c1)COC2.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanamine?
The InChIKey is QKEQAWBWRHKFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-17-11(12(13)15-16-17)10(14)7-2-3-8-5-18-6-9(8)4-7/h2-4,10H,5-6,14H2,1H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanamine?
(5-bromo-3-methyltriazol-4-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanamine has a molecular weight of 309.17 g/mol, XLogP of 1.66, 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)-(1,3-dihydro-2-benzofuran-5-yl)methanamine is sourced from PubChem (CID 106464845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).