4-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline

C17H18N4O3 — CID 11695531

IUPAC4-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline
SMILESCOc1cc(-n2cc(-c3ccc(N)cc3)nn2)cc(OC)c1OC
InChIInChI=1S/C17H18N4O3/c1-22-15-8-13(9-16(23-2)17(15)24-3)21-10-14(19-20-21)11-4-6-12(18)7-5-11/h4-10H,18H2,1-3H3
InChIKeyAJIOGSWROQQHPR-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.54
Rot. Bonds5

About 4-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline

4-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline (PubChem CID 11695531) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline.

Molecular Properties

Compound Name4-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline
PubChem CID11695531
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name4-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline
SMILESCOc1cc(-n2cc(-c3ccc(N)cc3)nn2)cc(OC)c1OC
InChIInChI=1S/C17H18N4O3/c1-22-15-8-13(9-16(23-2)17(15)24-3)21-10-14(19-20-21)11-4-6-12(18)7-5-11/h4-10H,18H2,1-3H3
InChIKeyAJIOGSWROQQHPR-UHFFFAOYSA-N
XLogP2.54
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline?
The IUPAC name of 4-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline (CID 11695531) is 4-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline.
What is the SMILES notation for 4-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline?
The canonical SMILES for 4-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline is COc1cc(-n2cc(-c3ccc(N)cc3)nn2)cc(OC)c1OC.
What is the InChIKey of 4-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline?
The InChIKey is AJIOGSWROQQHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-22-15-8-13(9-16(23-2)17(15)24-3)21-10-14(19-20-21)11-4-6-12(18)7-5-11/h4-10H,18H2,1-3H3.
What are the key properties of 4-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline?
4-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline has a molecular weight of 326.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline is sourced from PubChem (CID 11695531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).