8-chloro-3-[(1R,2S,5R)-2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazine

C13H14ClF3N4 — CID 138684354

IUPAC8-chloro-3-[(1R,2S,5R)-2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESC[C@H]1CC[C@@H](C(F)(F)F)C[C@H]1c1nnc2c(Cl)nccn12
InChIInChI=1S/C13H14ClF3N4/c1-7-2-3-8(13(15,16)17)6-9(7)11-19-20-12-10(14)18-4-5-21(11)12/h4-5,7-9H,2-3,6H2,1H3/t7-,8+,9+/m0/s1
InChIKeyUPAPXUGCVQTIDK-DJLDLDEBSA-N
MW318.73 g/mol
LogP3.86
Rot. Bonds1

About 8-chloro-3-[(1R,2S,5R)-2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazine

8-chloro-3-[(1R,2S,5R)-2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 138684354) has the molecular formula C13H14ClF3N4 and a molecular weight of 318.73 g/mol. Its IUPAC name is 8-chloro-3-[(1R,2S,5R)-2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name8-chloro-3-[(1R,2S,5R)-2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID138684354
Molecular FormulaC13H14ClF3N4
Molecular Weight318.73 g/mol
Exact Mass318.09
IUPAC Name8-chloro-3-[(1R,2S,5R)-2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESC[C@H]1CC[C@@H](C(F)(F)F)C[C@H]1c1nnc2c(Cl)nccn12
InChIInChI=1S/C13H14ClF3N4/c1-7-2-3-8(13(15,16)17)6-9(7)11-19-20-12-10(14)18-4-5-21(11)12/h4-5,7-9H,2-3,6H2,1H3/t7-,8+,9+/m0/s1
InChIKeyUPAPXUGCVQTIDK-DJLDLDEBSA-N
XLogP3.86
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1R,2S,5R)-2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 8-chloro-3-[(1R,2S,5R)-2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazine (CID 138684354) is 8-chloro-3-[(1R,2S,5R)-2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 8-chloro-3-[(1R,2S,5R)-2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 8-chloro-3-[(1R,2S,5R)-2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazine is C[C@H]1CC[C@@H](C(F)(F)F)C[C@H]1c1nnc2c(Cl)nccn12.
What is the InChIKey of 8-chloro-3-[(1R,2S,5R)-2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is UPAPXUGCVQTIDK-DJLDLDEBSA-N. The full InChI is InChI=1S/C13H14ClF3N4/c1-7-2-3-8(13(15,16)17)6-9(7)11-19-20-12-10(14)18-4-5-21(11)12/h4-5,7-9H,2-3,6H2,1H3/t7-,8+,9+/m0/s1.
What are the key properties of 8-chloro-3-[(1R,2S,5R)-2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazine?
8-chloro-3-[(1R,2S,5R)-2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 318.73 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1R,2S,5R)-2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 138684354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).