(2,3-dichloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C19H14Cl2F2N4O — CID 118949607

IUPAC(2,3-dichloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC1Cn2c(nnc2-c2cccc(F)c2)CN1C(=O)c1ccc(F)c(Cl)c1Cl
InChIInChI=1S/C19H14Cl2F2N4O/c1-10-8-27-15(24-25-18(27)11-3-2-4-12(22)7-11)9-26(10)19(28)13-5-6-14(23)17(21)16(13)20/h2-7,10H,8-9H2,1H3
InChIKeyYNMFBSOEGDHKTE-UHFFFAOYSA-N
MW423.25 g/mol
LogP4.57
Rot. Bonds2

About (2,3-dichloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(2,3-dichloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 118949607) has the molecular formula C19H14Cl2F2N4O and a molecular weight of 423.25 g/mol. Its IUPAC name is (2,3-dichloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(2,3-dichloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID118949607
Molecular FormulaC19H14Cl2F2N4O
Molecular Weight423.25 g/mol
Exact Mass422.05
IUPAC Name(2,3-dichloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC1Cn2c(nnc2-c2cccc(F)c2)CN1C(=O)c1ccc(F)c(Cl)c1Cl
InChIInChI=1S/C19H14Cl2F2N4O/c1-10-8-27-15(24-25-18(27)11-3-2-4-12(22)7-11)9-26(10)19(28)13-5-6-14(23)17(21)16(13)20/h2-7,10H,8-9H2,1H3
InChIKeyYNMFBSOEGDHKTE-UHFFFAOYSA-N
XLogP4.57
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2,3-dichlorophenyl)-[(6S)-3-(3-fluoro-4-methylphenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134462591
[2-chloro-3-(trifluoromethyl)phenyl]-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118949575
(2,3-dichlorophenyl)-[3-(5-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950178
(2-chloro-4-fluorophenyl)-[3-(3,4-difluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 66599470
(2-chloro-4-fluorophenyl)-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 66598982
3-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117149032
(2,3-dichloro-4-fluorophenyl)-[3-(1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 66599055
(2,3-dichlorophenyl)-[(2S)-4-(4-fluoropyridine-2-carboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone
CID 139397004
3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81495630
3-(3-fluorophenyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62585728
(3-fluorophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53015177
5-[4-(3-fluorophenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1H-pyridazin-6-one
CID 138046695

Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (2,3-dichloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 118949607) is (2,3-dichloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (2,3-dichloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (2,3-dichloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is CC1Cn2c(nnc2-c2cccc(F)c2)CN1C(=O)c1ccc(F)c(Cl)c1Cl.
What is the InChIKey of (2,3-dichloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is YNMFBSOEGDHKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F2N4O/c1-10-8-27-15(24-25-18(27)11-3-2-4-12(22)7-11)9-26(10)19(28)13-5-6-14(23)17(21)16(13)20/h2-7,10H,8-9H2,1H3.
What are the key properties of (2,3-dichloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(2,3-dichloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 423.25 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 118949607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).