8-chloro-1-[4-(trifluoromethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one

C18H17ClF3N3O — CID 154638551

IUPAC8-chloro-1-[4-(trifluoromethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one
SMILESO=C1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C18H17ClF3N3O/c19-13-5-6-15-11(7-13)8-14(26)9-16-23-24-17(25(15)16)10-1-3-12(4-2-10)18(20,21)22/h5-7,10,12H,1-4,8-9H2
InChIKeyZXTVORRSLJVURS-UHFFFAOYSA-N
MW383.80 g/mol
LogP4.42
Rot. Bonds1

About 8-chloro-1-[4-(trifluoromethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one

8-chloro-1-[4-(trifluoromethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one (PubChem CID 154638551) has the molecular formula C18H17ClF3N3O and a molecular weight of 383.80 g/mol. Its IUPAC name is 8-chloro-1-[4-(trifluoromethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one.

Molecular Properties

Compound Name8-chloro-1-[4-(trifluoromethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one
PubChem CID154638551
Molecular FormulaC18H17ClF3N3O
Molecular Weight383.80 g/mol
Exact Mass383.10
IUPAC Name8-chloro-1-[4-(trifluoromethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one
SMILESO=C1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C18H17ClF3N3O/c19-13-5-6-15-11(7-13)8-14(26)9-16-23-24-17(25(15)16)10-1-3-12(4-2-10)18(20,21)22/h5-7,10,12H,1-4,8-9H2
InChIKeyZXTVORRSLJVURS-UHFFFAOYSA-N
XLogP4.42
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.80
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-(trifluoromethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one?
The IUPAC name of 8-chloro-1-[4-(trifluoromethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one (CID 154638551) is 8-chloro-1-[4-(trifluoromethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one.
What is the SMILES notation for 8-chloro-1-[4-(trifluoromethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one?
The canonical SMILES for 8-chloro-1-[4-(trifluoromethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one is O=C1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(C(F)(F)F)CC2)C1.
What is the InChIKey of 8-chloro-1-[4-(trifluoromethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one?
The InChIKey is ZXTVORRSLJVURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O/c19-13-5-6-15-11(7-13)8-14(26)9-16-23-24-17(25(15)16)10-1-3-12(4-2-10)18(20,21)22/h5-7,10,12H,1-4,8-9H2.
What are the key properties of 8-chloro-1-[4-(trifluoromethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one?
8-chloro-1-[4-(trifluoromethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one has a molecular weight of 383.80 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[4-(trifluoromethyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-one is sourced from PubChem (CID 154638551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).