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

C18H20N4O4 — CID 25014635

IUPAC2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1N
InChIInChI=1S/C18H20N4O4/c1-23-15-6-5-11(7-13(15)19)14-10-20-21-22(14)12-8-16(24-2)18(26-4)17(9-12)25-3/h5-10H,19H2,1-4H3
InChIKeyVKMMSKMOFCQNBK-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.55
Rot. Bonds6

About 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline

2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline (PubChem CID 25014635) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline
PubChem CID25014635
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1N
InChIInChI=1S/C18H20N4O4/c1-23-15-6-5-11(7-13(15)19)14-10-20-21-22(14)12-8-16(24-2)18(26-4)17(9-12)25-3/h5-10H,19H2,1-4H3
InChIKeyVKMMSKMOFCQNBK-UHFFFAOYSA-N
XLogP2.55
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline?
The IUPAC name of 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline (CID 25014635) is 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline.
What is the SMILES notation for 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline?
The canonical SMILES for 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline is COc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1N.
What is the InChIKey of 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline?
The InChIKey is VKMMSKMOFCQNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-23-15-6-5-11(7-13(15)19)14-10-20-21-22(14)12-8-16(24-2)18(26-4)17(9-12)25-3/h5-10H,19H2,1-4H3.
What are the key properties of 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline?
2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline has a molecular weight of 356.38 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]aniline is sourced from PubChem (CID 25014635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).