[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C14H17F3N4O — CID 129377931

IUPAC[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C14H17F3N4O/c15-14(16,17)13-19-18-11-7-20(3-4-21(11)13)12(22)10-6-8-1-2-9(10)5-8/h8-10H,1-7H2/t8-,9-,10+/m0/s1
InChIKeyDTCGKHNYWHBUIS-LPEHRKFASA-N
MW314.31 g/mol
LogP2.08
Rot. Bonds1

About [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 129377931) has the molecular formula C14H17F3N4O and a molecular weight of 314.31 g/mol. Its IUPAC name is [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID129377931
Molecular FormulaC14H17F3N4O
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC Name[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C14H17F3N4O/c15-14(16,17)13-19-18-11-7-20(3-4-21(11)13)12(22)10-6-8-1-2-9(10)5-8/h8-10H,1-7H2/t8-,9-,10+/m0/s1
InChIKeyDTCGKHNYWHBUIS-LPEHRKFASA-N
XLogP2.08
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bicyclo[2.2.1]heptanyl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
CID 51111879
cycloheptyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 71930214
2-bicyclo[2.2.1]heptanyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 72005295
5-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-1-one
CID 123760905
(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
CID 53567425
(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
CID 53568203
(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[2-(trifluoromethyl)cyclohexyl]methanone
CID 53598982
(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
CID 53611677
3-bicyclo[3.1.0]hexanyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 80473819
N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 86772335
(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone
CID 95287190
(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]methanone
CID 95287191

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 129377931) is [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is DTCGKHNYWHBUIS-LPEHRKFASA-N. The full InChI is InChI=1S/C14H17F3N4O/c15-14(16,17)13-19-18-11-7-20(3-4-21(11)13)12(22)10-6-8-1-2-9(10)5-8/h8-10H,1-7H2/t8-,9-,10+/m0/s1.
What are the key properties of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 314.31 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 129377931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).