methyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate

C14H18N4O2 — CID 60782497

IUPACmethyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C14H18N4O2/c1-20-14(19)8-5-9-15-10-12-11-16-18(17-12)13-6-3-2-4-7-13/h2-4,6-7,11,15H,5,8-10H2,1H3
InChIKeyDJGSWLXIENVZRD-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.31
Rot. Bonds7

About methyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate

methyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate (PubChem CID 60782497) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate
PubChem CID60782497
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C14H18N4O2/c1-20-14(19)8-5-9-15-10-12-11-16-18(17-12)13-6-3-2-4-7-13/h2-4,6-7,11,15H,5,8-10H2,1H3
InChIKeyDJGSWLXIENVZRD-UHFFFAOYSA-N
XLogP1.31
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.31
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 methyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate?
The IUPAC name of methyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate (CID 60782497) is methyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate?
The canonical SMILES for methyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate is COC(=O)CCCNCc1cnn(-c2ccccc2)n1.
What is the InChIKey of methyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate?
The InChIKey is DJGSWLXIENVZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-20-14(19)8-5-9-15-10-12-11-16-18(17-12)13-6-3-2-4-7-13/h2-4,6-7,11,15H,5,8-10H2,1H3.
What are the key properties of methyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate?
methyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate has a molecular weight of 274.32 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate is sourced from PubChem (CID 60782497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).