2-[2-butyl-5-[(3-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]-4-methylmorpholine;formic acid

C19H27ClN4O4 — CID 155940455

IUPAC2-[2-butyl-5-[(3-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]-4-methylmorpholine;formic acid
SMILESCCCCn1nc(COc2cccc(Cl)c2)nc1C1CN(C)CCO1.O=CO
InChIInChI=1S/C18H25ClN4O2.CH2O2/c1-3-4-8-23-18(16-12-22(2)9-10-24-16)20-17(21-23)13-25-15-7-5-6-14(19)11-15;2-1-3/h5-7,11,16H,3-4,8-10,12-13H2,1-2H3;1H,(H,2,3)
InChIKeyGQEZYVULKWKLEE-UHFFFAOYSA-N
MW410.90 g/mol
LogP3.01
Rot. Bonds7

About 2-[2-butyl-5-[(3-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]-4-methylmorpholine;formic acid

2-[2-butyl-5-[(3-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]-4-methylmorpholine;formic acid (PubChem CID 155940455) has the molecular formula C19H27ClN4O4 and a molecular weight of 410.90 g/mol. Its IUPAC name is 2-[2-butyl-5-[(3-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]-4-methylmorpholine;formic acid.

Molecular Properties

Compound Name2-[2-butyl-5-[(3-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]-4-methylmorpholine;formic acid
PubChem CID155940455
Molecular FormulaC19H27ClN4O4
Molecular Weight410.90 g/mol
Exact Mass410.17
IUPAC Name2-[2-butyl-5-[(3-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]-4-methylmorpholine;formic acid
SMILESCCCCn1nc(COc2cccc(Cl)c2)nc1C1CN(C)CCO1.O=CO
InChIInChI=1S/C18H25ClN4O2.CH2O2/c1-3-4-8-23-18(16-12-22(2)9-10-24-16)20-17(21-23)13-25-15-7-5-6-14(19)11-15;2-1-3/h5-7,11,16H,3-4,8-10,12-13H2,1-2H3;1H,(H,2,3)
InChIKeyGQEZYVULKWKLEE-UHFFFAOYSA-N
XLogP3.01
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenoxy)methyl]-4-methylmorpholine
CID 71048945
2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol
CID 155493936
3-[3-[(3-chlorophenoxy)methyl]-5-(3-cyclopropyl-1-methylpyrazol-5-yl)-1,2,4-triazol-1-yl]propan-1-ol
CID 146041075
(2S)-4-[2-(3-chlorophenoxy)ethyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholine
CID 97316174
(1R)-1-[5-[(3-chlorophenoxy)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride
CID 154912146
4-methyl-2-(5-pentyl-2-quinoxalin-2-yl-1,2,4-triazol-3-yl)morpholine
CID 155495988
(2S)-4-[3-(3-chlorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
CID 95780268
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912462
(3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol
CID 131943389
[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-cyclohexylmethanone
CID 124941111
1-[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-propan-2-yloxyethanone
CID 125017732
2-[3-[(3-chlorophenoxy)methyl]-5-(1-methyl-3-propan-2-ylpyrazol-5-yl)-1,2,4-triazol-1-yl]ethanol
CID 131899456

Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-5-[(3-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]-4-methylmorpholine;formic acid?
The IUPAC name of 2-[2-butyl-5-[(3-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]-4-methylmorpholine;formic acid (CID 155940455) is 2-[2-butyl-5-[(3-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]-4-methylmorpholine;formic acid.
What is the SMILES notation for 2-[2-butyl-5-[(3-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]-4-methylmorpholine;formic acid?
The canonical SMILES for 2-[2-butyl-5-[(3-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]-4-methylmorpholine;formic acid is CCCCn1nc(COc2cccc(Cl)c2)nc1C1CN(C)CCO1.O=CO.
What is the InChIKey of 2-[2-butyl-5-[(3-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]-4-methylmorpholine;formic acid?
The InChIKey is GQEZYVULKWKLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2.CH2O2/c1-3-4-8-23-18(16-12-22(2)9-10-24-16)20-17(21-23)13-25-15-7-5-6-14(19)11-15;2-1-3/h5-7,11,16H,3-4,8-10,12-13H2,1-2H3;1H,(H,2,3).
What are the key properties of 2-[2-butyl-5-[(3-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]-4-methylmorpholine;formic acid?
2-[2-butyl-5-[(3-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]-4-methylmorpholine;formic acid has a molecular weight of 410.90 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butyl-5-[(3-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]-4-methylmorpholine;formic acid is sourced from PubChem (CID 155940455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).