4-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]aniline

C16H16N4O — CID 118737673

IUPAC4-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]aniline
SMILESCOc1ccc(-n2nnc(-c3ccc(N)cc3)c2C)cc1
InChIInChI=1S/C16H16N4O/c1-11-16(12-3-5-13(17)6-4-12)18-19-20(11)14-7-9-15(21-2)10-8-14/h3-10H,17H2,1-2H3
InChIKeyNSWHIWCNGRWREV-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.83
Rot. Bonds3

About 4-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]aniline

4-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]aniline (PubChem CID 118737673) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]aniline.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]aniline
PubChem CID118737673
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name4-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]aniline
SMILESCOc1ccc(-n2nnc(-c3ccc(N)cc3)c2C)cc1
InChIInChI=1S/C16H16N4O/c1-11-16(12-3-5-13(17)6-4-12)18-19-20(11)14-7-9-15(21-2)10-8-14/h3-10H,17H2,1-2H3
InChIKeyNSWHIWCNGRWREV-UHFFFAOYSA-N
XLogP2.83
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-5-methyltriazol-4-yl]aniline?
The IUPAC name of 4-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]aniline (CID 118737673) is 4-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]aniline.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]aniline?
The canonical SMILES for 4-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]aniline is COc1ccc(-n2nnc(-c3ccc(N)cc3)c2C)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]aniline?
The InChIKey is NSWHIWCNGRWREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-11-16(12-3-5-13(17)6-4-12)18-19-20(11)14-7-9-15(21-2)10-8-14/h3-10H,17H2,1-2H3.
What are the key properties of 4-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]aniline?
4-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]aniline has a molecular weight of 280.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]aniline is sourced from PubChem (CID 118737673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).