[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine

C12H16N4O3 — CID 66486752

IUPAC[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCOc1cc(-c2n[nH]c(CN)n2)cc(OC)c1OC
InChIInChI=1S/C12H16N4O3/c1-17-8-4-7(5-9(18-2)11(8)19-3)12-14-10(6-13)15-16-12/h4-5H,6,13H2,1-3H3,(H,14,15,16)
InChIKeyUKGMZWWSIONAJA-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.96
Rot. Bonds5

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

[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 66486752) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is [3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID66486752
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCOc1cc(-c2n[nH]c(CN)n2)cc(OC)c1OC
InChIInChI=1S/C12H16N4O3/c1-17-8-4-7(5-9(18-2)11(8)19-3)12-14-10(6-13)15-16-12/h4-5H,6,13H2,1-3H3,(H,14,15,16)
InChIKeyUKGMZWWSIONAJA-UHFFFAOYSA-N
XLogP0.96
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 66486746
2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile
CID 50877473
[3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 106819878
4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]chromen-2-one
CID 71496181
3-[3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 107923108
2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine
CID 918272
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-(2-ethoxyethyl)-1H-1,2,4-triazole
CID 139017197
(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrobromide
CID 146014408
2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82481625
(R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288001
2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 100516683
(3-methoxy-1H-1,2,4-triazol-5-yl)methanamine
CID 83872219

Frequently Asked Questions

What is the IUPAC name of [3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of [3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine (CID 66486752) is [3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for [3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for [3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine is COc1cc(-c2n[nH]c(CN)n2)cc(OC)c1OC.
What is the InChIKey of [3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is UKGMZWWSIONAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-17-8-4-7(5-9(18-2)11(8)19-3)12-14-10(6-13)15-16-12/h4-5H,6,13H2,1-3H3,(H,14,15,16).
What are the key properties of [3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 264.28 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 66486752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).