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

C16H16N4O2 — CID 3241946

IUPAC4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]aniline
SMILESCOc1ccc(-c2cnnn2-c2ccc(N)cc2)cc1OC
InChIInChI=1S/C16H16N4O2/c1-21-15-8-3-11(9-16(15)22-2)14-10-18-19-20(14)13-6-4-12(17)5-7-13/h3-10H,17H2,1-2H3
InChIKeyOTRLOKGYIBDRCC-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.53
Rot. Bonds4

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

4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]aniline (PubChem CID 3241946) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]aniline.

Molecular Properties

Compound Name4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]aniline
PubChem CID3241946
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]aniline
SMILESCOc1ccc(-c2cnnn2-c2ccc(N)cc2)cc1OC
InChIInChI=1S/C16H16N4O2/c1-21-15-8-3-11(9-16(15)22-2)14-10-18-19-20(14)13-6-4-12(17)5-7-13/h3-10H,17H2,1-2H3
InChIKeyOTRLOKGYIBDRCC-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-Methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenol
CID 25067808
5-(4-Methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1H-1,2,3-triazole
CID 44585270
3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6898261
1-(4-Methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1H-1,2,3-triazole
CID 44585261
1-(3,4,5-Trimethoxyphenyl)-5-(3-amino-4-methoxyphenyl)-1,2,3-triazole
CID 25014635
2-Methoxy-5-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]aniline
CID 44585269
4-(1-(2,3-dimethoxybenzyl)-1H-1,2,3-triazol-4-yl)phenol
CID 50908752
3-(4-Methoxyphenyl)-1-phenyl-4-pyrazolamine
CID 2110942
N-{4-[5-(3,4-dimethoxyphenyl)-1H-1,2,3-triazol-1-yl]phenyl}-4-methoxybenzamide
CID 4302061
(2E)-3-(3,4-Dimethoxyphenyl)-N-[4-(5-phenyl-1H-1,2,3-triazol-1-YL)phenyl]prop-2-enamide
CID 5841200
[[3-(3,4-Dimethoxyphenyl)-1-phenyl-4-pyrazolyl]methylideneamino]thiourea
CID 6902564
4-(4-Methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole
CID 11638573

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]aniline?
The IUPAC name of 4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]aniline (CID 3241946) is 4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]aniline.
What is the SMILES notation for 4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]aniline?
The canonical SMILES for 4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]aniline is COc1ccc(-c2cnnn2-c2ccc(N)cc2)cc1OC.
What is the InChIKey of 4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]aniline?
The InChIKey is OTRLOKGYIBDRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-21-15-8-3-11(9-16(15)22-2)14-10-18-19-20(14)13-6-4-12(17)5-7-13/h3-10H,17H2,1-2H3.
What are the key properties of 4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]aniline?
4-[5-(3,4-dimethoxyphenyl)triazol-1-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-[5-(3,4-dimethoxyphenyl)triazol-1-yl]aniline is sourced from PubChem (CID 3241946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).