6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone

C15H21F3N4O — CID 166251137

IUPAC6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
SMILESO=C(C1CCc2nncn2CC1)N1CCC(CC(F)(F)F)CC1
InChIInChI=1S/C15H21F3N4O/c16-15(17,18)9-11-3-6-21(7-4-11)14(23)12-1-2-13-20-19-10-22(13)8-5-12/h10-12H,1-9H2
InChIKeyYAQZZIIJDOMGAV-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.42
Rot. Bonds2

About 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone

6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone (PubChem CID 166251137) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
PubChem CID166251137
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
SMILESO=C(C1CCc2nncn2CC1)N1CCC(CC(F)(F)F)CC1
InChIInChI=1S/C15H21F3N4O/c16-15(17,18)9-11-3-6-21(7-4-11)14(23)12-1-2-13-20-19-10-22(13)8-5-12/h10-12H,1-9H2
InChIKeyYAQZZIIJDOMGAV-UHFFFAOYSA-N
XLogP2.42
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone?
The IUPAC name of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone (CID 166251137) is 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone?
The canonical SMILES for 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone is O=C(C1CCc2nncn2CC1)N1CCC(CC(F)(F)F)CC1.
What is the InChIKey of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone?
The InChIKey is YAQZZIIJDOMGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O/c16-15(17,18)9-11-3-6-21(7-4-11)14(23)12-1-2-13-20-19-10-22(13)8-5-12/h10-12H,1-9H2.
What are the key properties of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone?
6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone has a molecular weight of 330.35 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 166251137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).