(E)-3-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide

C22H22N4OS — CID 9087543

IUPAC(E)-3-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/Sc1ccccc1)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C22H22N4OS/c27-21(13-15-28-19-10-3-1-4-11-19)23-18-9-7-8-17(16-18)22-25-24-20-12-5-2-6-14-26(20)22/h1,3-4,7-11,13,15-16H,2,5-6,12,14H2,(H,23,27)/b15-13+
InChIKeyJENAFTQMFNBIJD-FYWRMAATSA-N
MW390.51 g/mol
LogP4.92
Rot. Bonds5

About (E)-3-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide

(E)-3-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide (PubChem CID 9087543) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is (E)-3-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
PubChem CID9087543
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name(E)-3-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/Sc1ccccc1)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C22H22N4OS/c27-21(13-15-28-19-10-3-1-4-11-19)23-18-9-7-8-17(16-18)22-25-24-20-12-5-2-6-14-26(20)22/h1,3-4,7-11,13,15-16H,2,5-6,12,14H2,(H,23,27)/b15-13+
InChIKeyJENAFTQMFNBIJD-FYWRMAATSA-N
XLogP4.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 9344285
(E)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 9365609
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
(2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 9344246
2-phenyl-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 43000126
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812
N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]cyclopropanecarboxamide
CID 91664140
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 26956006
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide
CID 24686603
2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide
CID 55343575
3-(4-methylphenyl)sulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 26555101

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide (CID 9087543) is (E)-3-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide is O=C(/C=C/Sc1ccccc1)Nc1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of (E)-3-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?
The InChIKey is JENAFTQMFNBIJD-FYWRMAATSA-N. The full InChI is InChI=1S/C22H22N4OS/c27-21(13-15-28-19-10-3-1-4-11-19)23-18-9-7-8-17(16-18)22-25-24-20-12-5-2-6-14-26(20)22/h1,3-4,7-11,13,15-16H,2,5-6,12,14H2,(H,23,27)/b15-13+.
What are the key properties of (E)-3-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?
(E)-3-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide has a molecular weight of 390.51 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 9087543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).