(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C17H16ClF3N4O — CID 86279744

IUPAC(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2C2CC2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H16ClF3N4O/c1-9-7-25-14(10-5-6-10)22-23-15(25)16(26)24(9)8-11-3-2-4-12(13(11)18)17(19,20)21/h2-4,9-10H,5-8H2,1H3/t9-/m0/s1
InChIKeyUAEQEUYLPOTUHQ-VIFPVBQESA-N
MW384.79 g/mol
LogP3.87
Rot. Bonds3

About (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 86279744) has the molecular formula C17H16ClF3N4O and a molecular weight of 384.79 g/mol. Its IUPAC name is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID86279744
Molecular FormulaC17H16ClF3N4O
Molecular Weight384.79 g/mol
Exact Mass384.10
IUPAC Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2C2CC2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H16ClF3N4O/c1-9-7-25-14(10-5-6-10)22-23-15(25)16(26)24(9)8-11-3-2-4-12(13(11)18)17(19,20)21/h2-4,9-10H,5-8H2,1H3/t9-/m0/s1
InChIKeyUAEQEUYLPOTUHQ-VIFPVBQESA-N
XLogP3.87
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 86279744) is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is C[C@H]1Cn2c(nnc2C2CC2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is UAEQEUYLPOTUHQ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H16ClF3N4O/c1-9-7-25-14(10-5-6-10)22-23-15(25)16(26)24(9)8-11-3-2-4-12(13(11)18)17(19,20)21/h2-4,9-10H,5-8H2,1H3/t9-/m0/s1.
What are the key properties of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 384.79 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 86279744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).