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

C17H18N4O2 — CID 82568469

IUPAC3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESCOc1ccc(Cc2nc(-c3cccc(N)c3)n[nH]2)cc1OC
InChIInChI=1S/C17H18N4O2/c1-22-14-7-6-11(8-15(14)23-2)9-16-19-17(21-20-16)12-4-3-5-13(18)10-12/h3-8,10H,9,18H2,1-2H3,(H,19,20,21)
InChIKeyCJOVAKWVEHPOBI-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.66
Rot. Bonds5

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

3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82568469) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82568469
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESCOc1ccc(Cc2nc(-c3cccc(N)c3)n[nH]2)cc1OC
InChIInChI=1S/C17H18N4O2/c1-22-14-7-6-11(8-15(14)23-2)9-16-19-17(21-20-16)12-4-3-5-13(18)10-12/h3-8,10H,9,18H2,1-2H3,(H,19,20,21)
InChIKeyCJOVAKWVEHPOBI-UHFFFAOYSA-N
XLogP2.66
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
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 3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline (CID 82568469) is 3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline is COc1ccc(Cc2nc(-c3cccc(N)c3)n[nH]2)cc1OC.
What is the InChIKey of 3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is CJOVAKWVEHPOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-22-14-7-6-11(8-15(14)23-2)9-16-19-17(21-20-16)12-4-3-5-13(18)10-12/h3-8,10H,9,18H2,1-2H3,(H,19,20,21).
What are the key properties of 3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 310.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82568469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).