2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]aniline

C15H14N4O — CID 46397968

IUPAC2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]aniline
SMILESCOc1cccc(-c2n[nH]c(-c3ccccc3N)n2)c1
InChIInChI=1S/C15H14N4O/c1-20-11-6-4-5-10(9-11)14-17-15(19-18-14)12-7-2-3-8-13(12)16/h2-9H,16H2,1H3,(H,17,18,19)
InChIKeyXPEPLSMWWCIUKW-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.73
Rot. Bonds3

About 2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]aniline

2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]aniline (PubChem CID 46397968) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]aniline.

Molecular Properties

Compound Name2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]aniline
PubChem CID46397968
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC Name2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]aniline
SMILESCOc1cccc(-c2n[nH]c(-c3ccccc3N)n2)c1
InChIInChI=1S/C15H14N4O/c1-20-11-6-4-5-10(9-11)14-17-15(19-18-14)12-7-2-3-8-13(12)16/h2-9H,16H2,1H3,(H,17,18,19)
InChIKeyXPEPLSMWWCIUKW-UHFFFAOYSA-N
XLogP2.73
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]aniline?
The IUPAC name of 2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]aniline (CID 46397968) is 2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]aniline.
What is the SMILES notation for 2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]aniline?
The canonical SMILES for 2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]aniline is COc1cccc(-c2n[nH]c(-c3ccccc3N)n2)c1.
What is the InChIKey of 2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]aniline?
The InChIKey is XPEPLSMWWCIUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O/c1-20-11-6-4-5-10(9-11)14-17-15(19-18-14)12-7-2-3-8-13(12)16/h2-9H,16H2,1H3,(H,17,18,19).
What are the key properties of 2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]aniline?
2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]aniline has a molecular weight of 266.30 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]aniline is sourced from PubChem (CID 46397968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).