3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one

C22H22FN5O2S — CID 16578571

IUPAC3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
SMILESCc1ccc(-c2nnc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)n2N)cc1
InChIInChI=1S/C22H22FN5O2S/c1-14-5-7-15(8-6-14)19-25-26-22(28(19)24)31-18-4-2-3-13-27(21(18)30)20(29)16-9-11-17(23)12-10-16/h5-12,18H,2-4,13,24H2,1H3
InChIKeyRIIBEXBZCUZGKQ-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.42
Rot. Bonds4

About 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one

3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one (PubChem CID 16578571) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one.

Molecular Properties

Compound Name3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
PubChem CID16578571
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
SMILESCc1ccc(-c2nnc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)n2N)cc1
InChIInChI=1S/C22H22FN5O2S/c1-14-5-7-15(8-6-14)19-25-26-22(28(19)24)31-18-4-2-3-13-27(21(18)30)20(29)16-9-11-17(23)12-10-16/h5-12,18H,2-4,13,24H2,1H3
InChIKeyRIIBEXBZCUZGKQ-UHFFFAOYSA-N
XLogP3.42
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one with MolForge

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Related Compounds

3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
CID 16598149
(3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 92509533
(3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41217398
3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 4786202
(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one
CID 727706
3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 71901949
3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 4787945
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7989507
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one
CID 2535034
3-methyl-1-(4-methylbenzoyl)azepan-2-one
CID 155131408
(3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
CID 135928312
(3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one
CID 2312396

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
The IUPAC name of 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one (CID 16578571) is 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one.
What is the SMILES notation for 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
The canonical SMILES for 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one is Cc1ccc(-c2nnc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)n2N)cc1.
What is the InChIKey of 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
The InChIKey is RIIBEXBZCUZGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-14-5-7-15(8-6-14)19-25-26-22(28(19)24)31-18-4-2-3-13-27(21(18)30)20(29)16-9-11-17(23)12-10-16/h5-12,18H,2-4,13,24H2,1H3.
What are the key properties of 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one has a molecular weight of 439.52 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one is sourced from PubChem (CID 16578571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).