1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

C21H17ClF2N4O2 — CID 156514378

IUPAC1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2c(nnc2-c2cc(F)c(-c3c(F)cccc3OC)c(Cl)c2)C1
InChIInChI=1S/C21H17ClF2N4O2/c1-3-18(29)27-7-8-28-17(11-27)25-26-21(28)12-9-13(22)19(15(24)10-12)20-14(23)5-4-6-16(20)30-2/h3-6,9-10H,1,7-8,11H2,2H3
InChIKeyQRBVRLZHVXMBFC-UHFFFAOYSA-N
MW430.84 g/mol
LogP4.08
Rot. Bonds4

About 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (PubChem CID 156514378) has the molecular formula C21H17ClF2N4O2 and a molecular weight of 430.84 g/mol. Its IUPAC name is 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
PubChem CID156514378
Molecular FormulaC21H17ClF2N4O2
Molecular Weight430.84 g/mol
Exact Mass430.10
IUPAC Name1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2c(nnc2-c2cc(F)c(-c3c(F)cccc3OC)c(Cl)c2)C1
InChIInChI=1S/C21H17ClF2N4O2/c1-3-18(29)27-7-8-28-17(11-27)25-26-21(28)12-9-13(22)19(15(24)10-12)20-14(23)5-4-6-16(20)30-2/h3-6,9-10H,1,7-8,11H2,2H3
InChIKeyQRBVRLZHVXMBFC-UHFFFAOYSA-N
XLogP4.08
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one with MolForge

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Related Compounds

(2-chloro-4-fluorophenyl)-[3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 66599475
(2-chloro-4-fluorophenyl)-[3-(2-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 66599498
[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2-methoxyphenyl)methanone
CID 134791354
(2-chlorophenyl)-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134793026
(3-chlorophenyl)-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134793977
2-(3-chlorophenyl)-1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 134794270
5-[4-[8-[4-Chloro-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenyl]-2-methyl-4,5-dihydro-1,3-oxazole
CID 67953752
(2-ethenyl-4-fluorophenyl)-[3-(2-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 121419849
8-(4-chloro-3-fluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
CID 144340420
1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156498614
1-[3-[3-chloro-4-(3,5-dichloro-2-fluoro-6-hydroxyphenyl)-5-fluorophenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156498683
tert-butyl 3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 156514375

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (CID 156514378) is 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is C=CC(=O)N1CCn2c(nnc2-c2cc(F)c(-c3c(F)cccc3OC)c(Cl)c2)C1.
What is the InChIKey of 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The InChIKey is QRBVRLZHVXMBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O2/c1-3-18(29)27-7-8-28-17(11-27)25-26-21(28)12-9-13(22)19(15(24)10-12)20-14(23)5-4-6-16(20)30-2/h3-6,9-10H,1,7-8,11H2,2H3.
What are the key properties of 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one has a molecular weight of 430.84 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 156514378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).