(3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C14H13F3N4OS — CID 124619863

IUPAC(3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@H]1Sc1nncn1CC(F)(F)F
InChIInChI=1S/C14H13F3N4OS/c15-14(16,17)7-21-8-18-20-13(21)23-11-6-5-9-3-1-2-4-10(9)19-12(11)22/h1-4,8,11H,5-7H2,(H,19,22)/t11-/m1/s1
InChIKeyRVJXGJVLQQRKEG-LLVKDONJSA-N
MW342.35 g/mol
LogP2.89
Rot. Bonds3

About (3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 124619863) has the molecular formula C14H13F3N4OS and a molecular weight of 342.35 g/mol. Its IUPAC name is (3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID124619863
Molecular FormulaC14H13F3N4OS
Molecular Weight342.35 g/mol
Exact Mass342.08
IUPAC Name(3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@H]1Sc1nncn1CC(F)(F)F
InChIInChI=1S/C14H13F3N4OS/c15-14(16,17)7-21-8-18-20-13(21)23-11-6-5-9-3-1-2-4-10(9)19-12(11)22/h1-4,8,11H,5-7H2,(H,19,22)/t11-/m1/s1
InChIKeyRVJXGJVLQQRKEG-LLVKDONJSA-N
XLogP2.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 97018608
(3S)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29140891
(3S)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29135686
(3S)-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39338285
(3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39350973
(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124623256
(3R)-3-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29137109
3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42652072
(3S)-3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29134605
3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42651827
(3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39336777
(3R)-3-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39343052

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 124619863) is (3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CC[C@H]1Sc1nncn1CC(F)(F)F.
What is the InChIKey of (3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is RVJXGJVLQQRKEG-LLVKDONJSA-N. The full InChI is InChI=1S/C14H13F3N4OS/c15-14(16,17)7-21-8-18-20-13(21)23-11-6-5-9-3-1-2-4-10(9)19-12(11)22/h1-4,8,11H,5-7H2,(H,19,22)/t11-/m1/s1.
What are the key properties of (3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 342.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 124619863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).