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

C16H20F3N5O — CID 127254460

IUPAC6-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-1-one
SMILESO=C(CCCCCn1cccc1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C16H20F3N5O/c17-16(18,19)15-21-20-13-12-23(10-11-24(13)15)14(25)6-2-1-3-7-22-8-4-5-9-22/h4-5,8-9H,1-3,6-7,10-12H2
InChIKeyCNFJHLTYWWLLOH-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.70
Rot. Bonds6

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

6-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-1-one (PubChem CID 127254460) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 6-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-1-one.

Molecular Properties

Compound Name6-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-1-one
PubChem CID127254460
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name6-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-1-one
SMILESO=C(CCCCCn1cccc1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C16H20F3N5O/c17-16(18,19)15-21-20-13-12-23(10-11-24(13)15)14(25)6-2-1-3-7-22-8-4-5-9-22/h4-5,8-9H,1-3,6-7,10-12H2
InChIKeyCNFJHLTYWWLLOH-UHFFFAOYSA-N
XLogP2.70
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-1-one?
The IUPAC name of 6-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-1-one (CID 127254460) is 6-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-1-one.
What is the SMILES notation for 6-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-1-one?
The canonical SMILES for 6-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-1-one is O=C(CCCCCn1cccc1)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 6-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-1-one?
The InChIKey is CNFJHLTYWWLLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O/c17-16(18,19)15-21-20-13-12-23(10-11-24(13)15)14(25)6-2-1-3-7-22-8-4-5-9-22/h4-5,8-9H,1-3,6-7,10-12H2.
What are the key properties of 6-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-1-one?
6-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-1-one has a molecular weight of 355.36 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrrol-1-yl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-1-one is sourced from PubChem (CID 127254460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).