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

C12H16N4O3 — CID 56772111

IUPAC[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methanamine
SMILESCOc1cc(-n2nncc2CN)cc(OC)c1OC
InChIInChI=1S/C12H16N4O3/c1-17-10-4-8(5-11(18-2)12(10)19-3)16-9(6-13)7-14-15-16/h4-5,7H,6,13H2,1-3H3
InChIKeyDORQQTUIRDWBGH-UHFFFAOYSA-N
MW264.29 g/mol
LogP0.75
Rot. Bonds5

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

[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methanamine (PubChem CID 56772111) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is [3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methanamine
PubChem CID56772111
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methanamine
SMILESCOc1cc(-n2nncc2CN)cc(OC)c1OC
InChIInChI=1S/C12H16N4O3/c1-17-10-4-8(5-11(18-2)12(10)19-3)16-9(6-13)7-14-15-16/h4-5,7H,6,13H2,1-3H3
InChIKeyDORQQTUIRDWBGH-UHFFFAOYSA-N
XLogP0.75
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methanamine?
The IUPAC name of [3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methanamine (CID 56772111) is [3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methanamine?
The canonical SMILES for [3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methanamine is COc1cc(-n2nncc2CN)cc(OC)c1OC.
What is the InChIKey of [3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methanamine?
The InChIKey is DORQQTUIRDWBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-17-10-4-8(5-11(18-2)12(10)19-3)16-9(6-13)7-14-15-16/h4-5,7H,6,13H2,1-3H3.
What are the key properties of [3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methanamine?
[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methanamine has a molecular weight of 264.29 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 56772111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).