2-[[4-(2-methoxyethoxy)phenyl]methyl]triazol-4-amine

C12H16N4O2 — CID 135260000

IUPAC2-[[4-(2-methoxyethoxy)phenyl]methyl]triazol-4-amine
SMILESCOCCOc1ccc(Cn2ncc(N)n2)cc1
InChIInChI=1S/C12H16N4O2/c1-17-6-7-18-11-4-2-10(3-5-11)9-16-14-8-12(13)15-16/h2-5,8H,6-7,9H2,1H3,(H2,13,15)
InChIKeyJEWRGDVWTYBMRV-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.93
Rot. Bonds6

About 2-[[4-(2-methoxyethoxy)phenyl]methyl]triazol-4-amine

2-[[4-(2-methoxyethoxy)phenyl]methyl]triazol-4-amine (PubChem CID 135260000) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethoxy)phenyl]methyl]triazol-4-amine.

Molecular Properties

Compound Name2-[[4-(2-methoxyethoxy)phenyl]methyl]triazol-4-amine
PubChem CID135260000
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-[[4-(2-methoxyethoxy)phenyl]methyl]triazol-4-amine
SMILESCOCCOc1ccc(Cn2ncc(N)n2)cc1
InChIInChI=1S/C12H16N4O2/c1-17-6-7-18-11-4-2-10(3-5-11)9-16-14-8-12(13)15-16/h2-5,8H,6-7,9H2,1H3,(H2,13,15)
InChIKeyJEWRGDVWTYBMRV-UHFFFAOYSA-N
XLogP0.93
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethoxy)phenyl]methyl]triazol-4-amine?
The IUPAC name of 2-[[4-(2-methoxyethoxy)phenyl]methyl]triazol-4-amine (CID 135260000) is 2-[[4-(2-methoxyethoxy)phenyl]methyl]triazol-4-amine.
What is the SMILES notation for 2-[[4-(2-methoxyethoxy)phenyl]methyl]triazol-4-amine?
The canonical SMILES for 2-[[4-(2-methoxyethoxy)phenyl]methyl]triazol-4-amine is COCCOc1ccc(Cn2ncc(N)n2)cc1.
What is the InChIKey of 2-[[4-(2-methoxyethoxy)phenyl]methyl]triazol-4-amine?
The InChIKey is JEWRGDVWTYBMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-17-6-7-18-11-4-2-10(3-5-11)9-16-14-8-12(13)15-16/h2-5,8H,6-7,9H2,1H3,(H2,13,15).
What are the key properties of 2-[[4-(2-methoxyethoxy)phenyl]methyl]triazol-4-amine?
2-[[4-(2-methoxyethoxy)phenyl]methyl]triazol-4-amine has a molecular weight of 248.29 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethoxy)phenyl]methyl]triazol-4-amine is sourced from PubChem (CID 135260000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).