1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine

C12H16N4O2 — CID 62951873

IUPAC1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCOc1ccc(-c2n[nH]c(C(C)N)n2)cc1OC
InChIInChI=1S/C12H16N4O2/c1-7(13)11-14-12(16-15-11)8-4-5-9(17-2)10(6-8)18-3/h4-7H,13H2,1-3H3,(H,14,15,16)
InChIKeyNRGOWBJGEOYKJB-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.51
Rot. Bonds4

About 1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine

1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 62951873) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID62951873
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCOc1ccc(-c2n[nH]c(C(C)N)n2)cc1OC
InChIInChI=1S/C12H16N4O2/c1-7(13)11-14-12(16-15-11)8-4-5-9(17-2)10(6-8)18-3/h4-7H,13H2,1-3H3,(H,14,15,16)
InChIKeyNRGOWBJGEOYKJB-UHFFFAOYSA-N
XLogP1.51
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 62952057
(R)-(3,4-dimethoxyphenyl)-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287567
(S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287695
3-(4-methoxy-3-methylphenyl)-5-methyl-1H-1,2,4-triazole
CID 50962372
(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethanamine
CID 94902136
(R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288001
(R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine
CID 97287274
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(3-ethoxy-4-methoxyphenyl)methanamine
CID 97288151
(S)-(4-fluorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287149
(S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287823
(S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 97287579
3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 97288152

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine (CID 62951873) is 1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine is COc1ccc(-c2n[nH]c(C(C)N)n2)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is NRGOWBJGEOYKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-7(13)11-14-12(16-15-11)8-4-5-9(17-2)10(6-8)18-3/h4-7H,13H2,1-3H3,(H,14,15,16).
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 248.29 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 62951873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).