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

C19H25N5OS — CID 24590219

IUPAC3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
SMILESCc1ccc(-n2c(SC3CCCCNC3=O)nnc2N2CCCC2)cc1
InChIInChI=1S/C19H25N5OS/c1-14-7-9-15(10-8-14)24-18(23-12-4-5-13-23)21-22-19(24)26-16-6-2-3-11-20-17(16)25/h7-10,16H,2-6,11-13H2,1H3,(H,20,25)
InChIKeyBFQCIXFLMIKASX-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.94
Rot. Bonds4

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

3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one (PubChem CID 24590219) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is 3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one.

Molecular Properties

Compound Name3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
PubChem CID24590219
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
SMILESCc1ccc(-n2c(SC3CCCCNC3=O)nnc2N2CCCC2)cc1
InChIInChI=1S/C19H25N5OS/c1-14-7-9-15(10-8-14)24-18(23-12-4-5-13-23)21-22-19(24)26-16-6-2-3-11-20-17(16)25/h7-10,16H,2-6,11-13H2,1H3,(H,20,25)
InChIKeyBFQCIXFLMIKASX-UHFFFAOYSA-N
XLogP2.94
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3R)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25337465
(3S)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25337466
(3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 40791691
3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 18133553
2-methyl-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 110932390
3-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 51316695
3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one
CID 42887155
3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 51324994
3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 43044469
3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one
CID 42930234
2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide
CID 96510597
3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one
CID 18133551

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The IUPAC name of 3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one (CID 24590219) is 3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one.
What is the SMILES notation for 3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The canonical SMILES for 3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one is Cc1ccc(-n2c(SC3CCCCNC3=O)nnc2N2CCCC2)cc1.
What is the InChIKey of 3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The InChIKey is BFQCIXFLMIKASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-14-7-9-15(10-8-14)24-18(23-12-4-5-13-23)21-22-19(24)26-16-6-2-3-11-20-17(16)25/h7-10,16H,2-6,11-13H2,1H3,(H,20,25).
What are the key properties of 3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one has a molecular weight of 371.51 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one is sourced from PubChem (CID 24590219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).