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

C24H26N4O2S — CID 135902845

IUPAC(3R)-3-[[4-cyclohexyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@H]1Sc1nnc(-c2ccc(O)cc2)n1C1CCCCC1
InChIInChI=1S/C24H26N4O2S/c29-19-13-10-17(11-14-19)22-26-27-24(28(22)18-7-2-1-3-8-18)31-21-15-12-16-6-4-5-9-20(16)25-23(21)30/h4-6,9-11,13-14,18,21,29H,1-3,7-8,12,15H2,(H,25,30)/t21-/m1/s1
InChIKeyYGJRAXDHGDKLRG-OAQYLSRUSA-N
MW434.57 g/mol
LogP5.20
Rot. Bonds4

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

(3R)-3-[[4-cyclohexyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 135902845) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is (3R)-3-[[4-cyclohexyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R)-3-[[4-cyclohexyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID135902845
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name(3R)-3-[[4-cyclohexyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@H]1Sc1nnc(-c2ccc(O)cc2)n1C1CCCCC1
InChIInChI=1S/C24H26N4O2S/c29-19-13-10-17(11-14-19)22-26-27-24(28(22)18-7-2-1-3-8-18)31-21-15-12-16-6-4-5-9-20(16)25-23(21)30/h4-6,9-11,13-14,18,21,29H,1-3,7-8,12,15H2,(H,25,30)/t21-/m1/s1
InChIKeyYGJRAXDHGDKLRG-OAQYLSRUSA-N
XLogP5.20
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[4-cyclohexyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39343052
(3S)-3-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29134678
3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42653107
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
(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-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29140891
(3R)-3-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29134592
(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-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39338285
3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 43044469
(3S)-3-(4-hydroxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404884

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-cyclohexyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3R)-3-[[4-cyclohexyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 135902845) is (3R)-3-[[4-cyclohexyl-5-(4-hydroxyphenyl)-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-cyclohexyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3R)-3-[[4-cyclohexyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CC[C@H]1Sc1nnc(-c2ccc(O)cc2)n1C1CCCCC1.
What is the InChIKey of (3R)-3-[[4-cyclohexyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is YGJRAXDHGDKLRG-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26N4O2S/c29-19-13-10-17(11-14-19)22-26-27-24(28(22)18-7-2-1-3-8-18)31-21-15-12-16-6-4-5-9-20(16)25-23(21)30/h4-6,9-11,13-14,18,21,29H,1-3,7-8,12,15H2,(H,25,30)/t21-/m1/s1.
What are the key properties of (3R)-3-[[4-cyclohexyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3R)-3-[[4-cyclohexyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 434.57 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-cyclohexyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 135902845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).