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

C13H18N4O — CID 80748702

IUPAC3-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methoxyaniline
SMILESCCc1nc(CC)n(-c2cc(N)cc(OC)c2)n1
InChIInChI=1S/C13H18N4O/c1-4-12-15-13(5-2)17(16-12)10-6-9(14)7-11(8-10)18-3/h6-8H,4-5,14H2,1-3H3
InChIKeyAOWCKBDMAZXQBR-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.98
Rot. Bonds4

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

3-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methoxyaniline (PubChem CID 80748702) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methoxyaniline.

Molecular Properties

Compound Name3-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methoxyaniline
PubChem CID80748702
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methoxyaniline
SMILESCCc1nc(CC)n(-c2cc(N)cc(OC)c2)n1
InChIInChI=1S/C13H18N4O/c1-4-12-15-13(5-2)17(16-12)10-6-9(14)7-11(8-10)18-3/h6-8H,4-5,14H2,1-3H3
InChIKeyAOWCKBDMAZXQBR-UHFFFAOYSA-N
XLogP1.98
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.98
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)-5-methoxyaniline?
The IUPAC name of 3-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methoxyaniline (CID 80748702) is 3-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methoxyaniline.
What is the SMILES notation for 3-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methoxyaniline?
The canonical SMILES for 3-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methoxyaniline is CCc1nc(CC)n(-c2cc(N)cc(OC)c2)n1.
What is the InChIKey of 3-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methoxyaniline?
The InChIKey is AOWCKBDMAZXQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-4-12-15-13(5-2)17(16-12)10-6-9(14)7-11(8-10)18-3/h6-8H,4-5,14H2,1-3H3.
What are the key properties of 3-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methoxyaniline?
3-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methoxyaniline has a molecular weight of 246.31 g/mol, XLogP of 1.98, 4 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)-5-methoxyaniline is sourced from PubChem (CID 80748702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).