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

C19H15Cl2FN4O — CID 118950147

IUPAC(2,3-dichlorophenyl)-[(6S)-3-(4-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@H]1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H15Cl2FN4O/c1-11-9-26-16(23-24-18(26)12-5-7-13(22)8-6-12)10-25(11)19(27)14-3-2-4-15(20)17(14)21/h2-8,11H,9-10H2,1H3/t11-/m0/s1
InChIKeyLEKYBEUSNCUHQO-NSHDSACASA-N
MW405.26 g/mol
LogP4.44
Rot. Bonds2

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

(2,3-dichlorophenyl)-[(6S)-3-(4-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 118950147) has the molecular formula C19H15Cl2FN4O and a molecular weight of 405.26 g/mol. Its IUPAC name is (2,3-dichlorophenyl)-[(6S)-3-(4-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(2,3-dichlorophenyl)-[(6S)-3-(4-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID118950147
Molecular FormulaC19H15Cl2FN4O
Molecular Weight405.26 g/mol
Exact Mass404.06
IUPAC Name(2,3-dichlorophenyl)-[(6S)-3-(4-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@H]1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H15Cl2FN4O/c1-11-9-26-16(23-24-18(26)12-5-7-13(22)8-6-12)10-25(11)19(27)14-3-2-4-15(20)17(14)21/h2-8,11H,9-10H2,1H3/t11-/m0/s1
InChIKeyLEKYBEUSNCUHQO-NSHDSACASA-N
XLogP4.44
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl)-[(6S)-3-(4-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (2,3-dichlorophenyl)-[(6S)-3-(4-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 118950147) is (2,3-dichlorophenyl)-[(6S)-3-(4-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-dichlorophenyl)-[(6S)-3-(4-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (2,3-dichlorophenyl)-[(6S)-3-(4-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C[C@H]1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of (2,3-dichlorophenyl)-[(6S)-3-(4-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is LEKYBEUSNCUHQO-NSHDSACASA-N. The full InChI is InChI=1S/C19H15Cl2FN4O/c1-11-9-26-16(23-24-18(26)12-5-7-13(22)8-6-12)10-25(11)19(27)14-3-2-4-15(20)17(14)21/h2-8,11H,9-10H2,1H3/t11-/m0/s1.
What are the key properties of (2,3-dichlorophenyl)-[(6S)-3-(4-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(2,3-dichlorophenyl)-[(6S)-3-(4-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 405.26 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)-[(6S)-3-(4-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 118950147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).