4-methylsulfanyl-2-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one

C15H18F3N5OS — CID 121239162

IUPAC4-methylsulfanyl-2-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESCSCCC(C(=O)N1CCn2c(nnc2C(F)(F)F)C1)n1cccc1
InChIInChI=1S/C15H18F3N5OS/c1-25-9-4-11(21-5-2-3-6-21)13(24)22-7-8-23-12(10-22)19-20-14(23)15(16,17)18/h2-3,5-6,11H,4,7-10H2,1H3
InChIKeyHNSMHGOHFXEVKW-UHFFFAOYSA-N
MW373.40 g/mol
LogP2.43
Rot. Bonds5

About 4-methylsulfanyl-2-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one

4-methylsulfanyl-2-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (PubChem CID 121239162) has the molecular formula C15H18F3N5OS and a molecular weight of 373.40 g/mol. Its IUPAC name is 4-methylsulfanyl-2-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

Compound Name4-methylsulfanyl-2-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
PubChem CID121239162
Molecular FormulaC15H18F3N5OS
Molecular Weight373.40 g/mol
Exact Mass373.12
IUPAC Name4-methylsulfanyl-2-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESCSCCC(C(=O)N1CCn2c(nnc2C(F)(F)F)C1)n1cccc1
InChIInChI=1S/C15H18F3N5OS/c1-25-9-4-11(21-5-2-3-6-21)13(24)22-7-8-23-12(10-22)19-20-14(23)15(16,17)18/h2-3,5-6,11H,4,7-10H2,1H3
InChIKeyHNSMHGOHFXEVKW-UHFFFAOYSA-N
XLogP2.43
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The IUPAC name of 4-methylsulfanyl-2-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (CID 121239162) is 4-methylsulfanyl-2-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.
What is the SMILES notation for 4-methylsulfanyl-2-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The canonical SMILES for 4-methylsulfanyl-2-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is CSCCC(C(=O)N1CCn2c(nnc2C(F)(F)F)C1)n1cccc1.
What is the InChIKey of 4-methylsulfanyl-2-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The InChIKey is HNSMHGOHFXEVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5OS/c1-25-9-4-11(21-5-2-3-6-21)13(24)22-7-8-23-12(10-22)19-20-14(23)15(16,17)18/h2-3,5-6,11H,4,7-10H2,1H3.
What are the key properties of 4-methylsulfanyl-2-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
4-methylsulfanyl-2-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one has a molecular weight of 373.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is sourced from PubChem (CID 121239162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).