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

C16H16N4O2 — CID 11529483

IUPAC4-[1-(3,4-dimethoxyphenyl)triazol-4-yl]aniline
SMILESCOc1ccc(-n2cc(-c3ccc(N)cc3)nn2)cc1OC
InChIInChI=1S/C16H16N4O2/c1-21-15-8-7-13(9-16(15)22-2)20-10-14(18-19-20)11-3-5-12(17)6-4-11/h3-10H,17H2,1-2H3
InChIKeyBEBBNHFKUFZFDJ-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.53
Rot. Bonds4

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

4-[1-(3,4-dimethoxyphenyl)triazol-4-yl]aniline (PubChem CID 11529483) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[1-(3,4-dimethoxyphenyl)triazol-4-yl]aniline.

Molecular Properties

Compound Name4-[1-(3,4-dimethoxyphenyl)triazol-4-yl]aniline
PubChem CID11529483
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name4-[1-(3,4-dimethoxyphenyl)triazol-4-yl]aniline
SMILESCOc1ccc(-n2cc(-c3ccc(N)cc3)nn2)cc1OC
InChIInChI=1S/C16H16N4O2/c1-21-15-8-7-13(9-16(15)22-2)20-10-14(18-19-20)11-3-5-12(17)6-4-11/h3-10H,17H2,1-2H3
InChIKeyBEBBNHFKUFZFDJ-UHFFFAOYSA-N
XLogP2.53
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-dimethoxyphenyl)triazol-4-yl]aniline?
The IUPAC name of 4-[1-(3,4-dimethoxyphenyl)triazol-4-yl]aniline (CID 11529483) is 4-[1-(3,4-dimethoxyphenyl)triazol-4-yl]aniline.
What is the SMILES notation for 4-[1-(3,4-dimethoxyphenyl)triazol-4-yl]aniline?
The canonical SMILES for 4-[1-(3,4-dimethoxyphenyl)triazol-4-yl]aniline is COc1ccc(-n2cc(-c3ccc(N)cc3)nn2)cc1OC.
What is the InChIKey of 4-[1-(3,4-dimethoxyphenyl)triazol-4-yl]aniline?
The InChIKey is BEBBNHFKUFZFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-21-15-8-7-13(9-16(15)22-2)20-10-14(18-19-20)11-3-5-12(17)6-4-11/h3-10H,17H2,1-2H3.
What are the key properties of 4-[1-(3,4-dimethoxyphenyl)triazol-4-yl]aniline?
4-[1-(3,4-dimethoxyphenyl)triazol-4-yl]aniline has a molecular weight of 296.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethoxyphenyl)triazol-4-yl]aniline is sourced from PubChem (CID 11529483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).