(S)-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine

C14H13BrN4O2 — CID 97287404

IUPAC(S)-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine
SMILESCOc1cccc([C@H](N)c2nc(-c3ccc(Br)o3)n[nH]2)c1
InChIInChI=1S/C14H13BrN4O2/c1-20-9-4-2-3-8(7-9)12(16)14-17-13(18-19-14)10-5-6-11(15)21-10/h2-7,12H,16H2,1H3,(H,17,18,19)/t12-/m0/s1
InChIKeyFVXYBLUJVFMONR-LBPRGKRZSA-N
MW349.19 g/mol
LogP2.88
Rot. Bonds4

About (S)-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine

(S)-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine (PubChem CID 97287404) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is (S)-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine.

Molecular Properties

Compound Name(S)-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine
PubChem CID97287404
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name(S)-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine
SMILESCOc1cccc([C@H](N)c2nc(-c3ccc(Br)o3)n[nH]2)c1
InChIInChI=1S/C14H13BrN4O2/c1-20-9-4-2-3-8(7-9)12(16)14-17-13(18-19-14)10-5-6-11(15)21-10/h2-7,12H,16H2,1H3,(H,17,18,19)/t12-/m0/s1
InChIKeyFVXYBLUJVFMONR-LBPRGKRZSA-N
XLogP2.88
TPSA89.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (S)-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine with MolForge

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Related Compounds

(S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 97287378
(S)-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine
CID 97287391
(R)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287451
(3-bromophenyl)-(3-methoxyphenyl)methanamine
CID 59671726
(R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287501
(2-bromo-5-methoxyphenyl)-(3-methoxyphenyl)methanamine
CID 105086328
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287459
(S)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine
CID 97287848
(S)-(3-methoxyphenyl)-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97287388
(S)-(4-methoxyphenyl)-[3-(2-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287452
(3-methoxyphenyl)-(5-methylfuro[3,2-b]pyridin-2-yl)methanamine
CID 79169677
4-[amino-(3-methoxyphenyl)methyl]aniline
CID 116936827

Frequently Asked Questions

What is the IUPAC name of (S)-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine?
The IUPAC name of (S)-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine (CID 97287404) is (S)-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine.
What is the SMILES notation for (S)-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine?
The canonical SMILES for (S)-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine is COc1cccc([C@H](N)c2nc(-c3ccc(Br)o3)n[nH]2)c1.
What is the InChIKey of (S)-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine?
The InChIKey is FVXYBLUJVFMONR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-20-9-4-2-3-8(7-9)12(16)14-17-13(18-19-14)10-5-6-11(15)21-10/h2-7,12H,16H2,1H3,(H,17,18,19)/t12-/m0/s1.
What are the key properties of (S)-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine?
(S)-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine has a molecular weight of 349.19 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine is sourced from PubChem (CID 97287404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).