2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone

C16H19N5O4 — CID 6860066

IUPAC2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone
SMILESCOc1cc(/C=N/n2cnnc2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C16H19N5O4/c1-23-15-8-13(9-19-21-11-17-18-12-21)2-3-14(15)25-10-16(22)20-4-6-24-7-5-20/h2-3,8-9,11-12H,4-7,10H2,1H3/b19-9+
InChIKeyRQBQDQGFRYROBZ-DJKKODMXSA-N
MW345.36 g/mol
LogP0.41
Rot. Bonds6

About 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone

2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone (PubChem CID 6860066) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone
PubChem CID6860066
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone
SMILESCOc1cc(/C=N/n2cnnc2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C16H19N5O4/c1-23-15-8-13(9-19-21-11-17-18-12-21)2-3-14(15)25-10-16(22)20-4-6-24-7-5-20/h2-3,8-9,11-12H,4-7,10H2,1H3/b19-9+
InChIKeyRQBQDQGFRYROBZ-DJKKODMXSA-N
XLogP0.41
TPSA91.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone (CID 6860066) is 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone is COc1cc(/C=N/n2cnnc2)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone?
The InChIKey is RQBQDQGFRYROBZ-DJKKODMXSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-23-15-8-13(9-19-21-11-17-18-12-21)2-3-14(15)25-10-16(22)20-4-6-24-7-5-20/h2-3,8-9,11-12H,4-7,10H2,1H3/b19-9+.
What are the key properties of 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone?
2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone has a molecular weight of 345.36 g/mol, XLogP of 0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 6860066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).