5-(butoxymethyl)-4-ethyl-2-(7-fluoro-1-oxo-4-prop-1-en-2-ylisochromen-6-yl)-1,2,4-triazol-3-one

C21H24FN3O4 — CID 155629372

IUPAC5-(butoxymethyl)-4-ethyl-2-(7-fluoro-1-oxo-4-prop-1-en-2-ylisochromen-6-yl)-1,2,4-triazol-3-one
SMILESC=C(C)c1coc(=O)c2cc(F)c(-n3nc(COCCCC)n(CC)c3=O)cc12
InChIInChI=1S/C21H24FN3O4/c1-5-7-8-28-12-19-23-25(21(27)24(19)6-2)18-10-14-15(9-17(18)22)20(26)29-11-16(14)13(3)4/h9-11H,3,5-8,12H2,1-2,4H3
InChIKeyUCXOOOIOMGHSJJ-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.65
Rot. Bonds8

About 5-(butoxymethyl)-4-ethyl-2-(7-fluoro-1-oxo-4-prop-1-en-2-ylisochromen-6-yl)-1,2,4-triazol-3-one

5-(butoxymethyl)-4-ethyl-2-(7-fluoro-1-oxo-4-prop-1-en-2-ylisochromen-6-yl)-1,2,4-triazol-3-one (PubChem CID 155629372) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is 5-(butoxymethyl)-4-ethyl-2-(7-fluoro-1-oxo-4-prop-1-en-2-ylisochromen-6-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(butoxymethyl)-4-ethyl-2-(7-fluoro-1-oxo-4-prop-1-en-2-ylisochromen-6-yl)-1,2,4-triazol-3-one
PubChem CID155629372
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name5-(butoxymethyl)-4-ethyl-2-(7-fluoro-1-oxo-4-prop-1-en-2-ylisochromen-6-yl)-1,2,4-triazol-3-one
SMILESC=C(C)c1coc(=O)c2cc(F)c(-n3nc(COCCCC)n(CC)c3=O)cc12
InChIInChI=1S/C21H24FN3O4/c1-5-7-8-28-12-19-23-25(21(27)24(19)6-2)18-10-14-15(9-17(18)22)20(26)29-11-16(14)13(3)4/h9-11H,3,5-8,12H2,1-2,4H3
InChIKeyUCXOOOIOMGHSJJ-UHFFFAOYSA-N
XLogP3.65
TPSA79.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methoxyphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 155209536
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 155209661
2-(2-chloro-3-methoxyphenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-prop-1-en-2-ylisoquinolin-1-one
CID 155209463
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one
CID 155209621
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2H-isoquinolin-1-one
CID 155209571
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
CID 155209676
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 155209568
4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
CID 155209612
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one
CID 155209707
2-(1-bicyclo[2.2.1]heptanyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one
CID 155209501
4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470397
3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 175708574

Frequently Asked Questions

What is the IUPAC name of 5-(butoxymethyl)-4-ethyl-2-(7-fluoro-1-oxo-4-prop-1-en-2-ylisochromen-6-yl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(butoxymethyl)-4-ethyl-2-(7-fluoro-1-oxo-4-prop-1-en-2-ylisochromen-6-yl)-1,2,4-triazol-3-one (CID 155629372) is 5-(butoxymethyl)-4-ethyl-2-(7-fluoro-1-oxo-4-prop-1-en-2-ylisochromen-6-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(butoxymethyl)-4-ethyl-2-(7-fluoro-1-oxo-4-prop-1-en-2-ylisochromen-6-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(butoxymethyl)-4-ethyl-2-(7-fluoro-1-oxo-4-prop-1-en-2-ylisochromen-6-yl)-1,2,4-triazol-3-one is C=C(C)c1coc(=O)c2cc(F)c(-n3nc(COCCCC)n(CC)c3=O)cc12.
What is the InChIKey of 5-(butoxymethyl)-4-ethyl-2-(7-fluoro-1-oxo-4-prop-1-en-2-ylisochromen-6-yl)-1,2,4-triazol-3-one?
The InChIKey is UCXOOOIOMGHSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-5-7-8-28-12-19-23-25(21(27)24(19)6-2)18-10-14-15(9-17(18)22)20(26)29-11-16(14)13(3)4/h9-11H,3,5-8,12H2,1-2,4H3.
What are the key properties of 5-(butoxymethyl)-4-ethyl-2-(7-fluoro-1-oxo-4-prop-1-en-2-ylisochromen-6-yl)-1,2,4-triazol-3-one?
5-(butoxymethyl)-4-ethyl-2-(7-fluoro-1-oxo-4-prop-1-en-2-ylisochromen-6-yl)-1,2,4-triazol-3-one has a molecular weight of 401.44 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxymethyl)-4-ethyl-2-(7-fluoro-1-oxo-4-prop-1-en-2-ylisochromen-6-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 155629372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).