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

C16H20N4OS — CID 40791691

IUPAC(3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
SMILESCc1cccc(-n2c(C)nnc2S[C@@H]2CCCCNC2=O)c1
InChIInChI=1S/C16H20N4OS/c1-11-6-5-7-13(10-11)20-12(2)18-19-16(20)22-14-8-3-4-9-17-15(14)21/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,17,21)/t14-/m1/s1
InChIKeyWFVUSNQFGSXERS-CQSZACIVSA-N
MW316.43 g/mol
LogP2.64
Rot. Bonds3

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

(3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one (PubChem CID 40791691) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is (3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one.

Molecular Properties

Compound Name(3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
PubChem CID40791691
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name(3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
SMILESCc1cccc(-n2c(C)nnc2S[C@@H]2CCCCNC2=O)c1
InChIInChI=1S/C16H20N4OS/c1-11-6-5-7-13(10-11)20-12(2)18-19-16(20)22-14-8-3-4-9-17-15(14)21/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,17,21)/t14-/m1/s1
InChIKeyWFVUSNQFGSXERS-CQSZACIVSA-N
XLogP2.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 24590219
3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 18133553
3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one
CID 18133551
3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one
CID 42887155
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one
CID 42894818
(3S)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29140891
3-(2-amino-5-methylphenyl)sulfanylazepan-2-one
CID 79142557
3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one
CID 46683972
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
3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpiperidin-2-one
CID 86953920
3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one
CID 17461847

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The IUPAC name of (3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one (CID 40791691) is (3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one.
What is the SMILES notation for (3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The canonical SMILES for (3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one is Cc1cccc(-n2c(C)nnc2S[C@@H]2CCCCNC2=O)c1.
What is the InChIKey of (3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The InChIKey is WFVUSNQFGSXERS-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-11-6-5-7-13(10-11)20-12(2)18-19-16(20)22-14-8-3-4-9-17-15(14)21/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,17,21)/t14-/m1/s1.
What are the key properties of (3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
(3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one has a molecular weight of 316.43 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one is sourced from PubChem (CID 40791691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).