3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one

C17H18N4OS — CID 18133551

IUPAC3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one
SMILESCc1cc2nnc(SC3CCCCNC3=O)n2c2ccccc12
InChIInChI=1S/C17H18N4OS/c1-11-10-15-19-20-17(21(15)13-7-3-2-6-12(11)13)23-14-8-4-5-9-18-16(14)22/h2-3,6-7,10,14H,4-5,8-9H2,1H3,(H,18,22)
InChIKeyBBHPUSKVADQLCY-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.95
Rot. Bonds2

About 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one

3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one (PubChem CID 18133551) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one.

Molecular Properties

Compound Name3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one
PubChem CID18133551
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one
SMILESCc1cc2nnc(SC3CCCCNC3=O)n2c2ccccc12
InChIInChI=1S/C17H18N4OS/c1-11-10-15-19-20-17(21(15)13-7-3-2-6-12(11)13)23-14-8-4-5-9-18-16(14)22/h2-3,6-7,10,14H,4-5,8-9H2,1H3,(H,18,22)
InChIKeyBBHPUSKVADQLCY-UHFFFAOYSA-N
XLogP2.95
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one with MolForge

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Related Compounds

(3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 40791691
N-cyclohexyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1143807
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one
CID 42894818
3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 18133553
1-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]imidazolidin-2-one
CID 18091330
3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one
CID 46683972
3-cyclopentyl-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one
CID 42930272
(3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one
CID 30103875
3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one
CID 42887155
N-(cyclopropylmethyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 31084124
3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2613181
N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 41153713

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one?
The IUPAC name of 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one (CID 18133551) is 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one.
What is the SMILES notation for 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one?
The canonical SMILES for 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one is Cc1cc2nnc(SC3CCCCNC3=O)n2c2ccccc12.
What is the InChIKey of 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one?
The InChIKey is BBHPUSKVADQLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-11-10-15-19-20-17(21(15)13-7-3-2-6-12(11)13)23-14-8-4-5-9-18-16(14)22/h2-3,6-7,10,14H,4-5,8-9H2,1H3,(H,18,22).
What are the key properties of 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one?
3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one has a molecular weight of 326.43 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one is sourced from PubChem (CID 18133551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).