3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-5-methoxyaniline

C14H20N4O — CID 81150679

IUPAC3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-5-methoxyaniline
SMILESCCc1nc(CC)n(Cc2cc(N)cc(OC)c2)n1
InChIInChI=1S/C14H20N4O/c1-4-13-16-14(5-2)18(17-13)9-10-6-11(15)8-12(7-10)19-3/h6-8H,4-5,9,15H2,1-3H3
InChIKeyFWZJAUYDEAFFMX-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.04
Rot. Bonds5

About 3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-5-methoxyaniline

3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-5-methoxyaniline (PubChem CID 81150679) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-5-methoxyaniline
PubChem CID81150679
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-5-methoxyaniline
SMILESCCc1nc(CC)n(Cc2cc(N)cc(OC)c2)n1
InChIInChI=1S/C14H20N4O/c1-4-13-16-14(5-2)18(17-13)9-10-6-11(15)8-12(7-10)19-3/h6-8H,4-5,9,15H2,1-3H3
InChIKeyFWZJAUYDEAFFMX-UHFFFAOYSA-N
XLogP2.04
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.04
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 3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-5-methoxyaniline?
The IUPAC name of 3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-5-methoxyaniline (CID 81150679) is 3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-5-methoxyaniline.
What is the SMILES notation for 3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-5-methoxyaniline?
The canonical SMILES for 3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-5-methoxyaniline is CCc1nc(CC)n(Cc2cc(N)cc(OC)c2)n1.
What is the InChIKey of 3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-5-methoxyaniline?
The InChIKey is FWZJAUYDEAFFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-4-13-16-14(5-2)18(17-13)9-10-6-11(15)8-12(7-10)19-3/h6-8H,4-5,9,15H2,1-3H3.
What are the key properties of 3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-5-methoxyaniline?
3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-5-methoxyaniline has a molecular weight of 260.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-5-methoxyaniline is sourced from PubChem (CID 81150679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).