2-methyl-5-[4-methyl-5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline

C22H27N5S — CID 143414963

IUPAC2-methyl-5-[4-methyl-5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline
SMILESCc1ccc2c(-c3nnc(SCCCN4CC5C(C)C5C4)n3C)cccc2n1
InChIInChI=1S/C22H27N5S/c1-14-8-9-16-17(6-4-7-20(16)23-14)21-24-25-22(26(21)3)28-11-5-10-27-12-18-15(2)19(18)13-27/h4,6-9,15,18-19H,5,10-13H2,1-3H3
InChIKeyZIADPHUGWWAHES-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.02
Rot. Bonds6

About 2-methyl-5-[4-methyl-5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline

2-methyl-5-[4-methyl-5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline (PubChem CID 143414963) has the molecular formula C22H27N5S and a molecular weight of 393.56 g/mol. Its IUPAC name is 2-methyl-5-[4-methyl-5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline.

Molecular Properties

Compound Name2-methyl-5-[4-methyl-5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline
PubChem CID143414963
Molecular FormulaC22H27N5S
Molecular Weight393.56 g/mol
Exact Mass393.20
IUPAC Name2-methyl-5-[4-methyl-5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline
SMILESCc1ccc2c(-c3nnc(SCCCN4CC5C(C)C5C4)n3C)cccc2n1
InChIInChI=1S/C22H27N5S/c1-14-8-9-16-17(6-4-7-20(16)23-14)21-24-25-22(26(21)3)28-11-5-10-27-12-18-15(2)19(18)13-27/h4,6-9,15,18-19H,5,10-13H2,1-3H3
InChIKeyZIADPHUGWWAHES-UHFFFAOYSA-N
XLogP4.02
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[4-methyl-5-[3-[(1S,5S)-1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline
CID 69369736
4-[(1R,5S)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline
CID 89355425
5-[5-[3-[(1S,5R)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline;hydrochloride
CID 66671128
5-[5-[3-[(1S,5R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline
CID 11364463
2-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline;hydrochloride
CID 44626741
4-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]benzonitrile
CID 11477167
3-ethyl-1-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydropyrazolo[5,4-h][3]benzazepine
CID 11569996
2-methyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine;hydrochloride
CID 69227828
2-cyclopropyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine;hydrochloride
CID 67358553
5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole;hydrochloride
CID 23631892
2-ethyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine
CID 11519133
2-ethyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine;hydrochloride
CID 69226910

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-methyl-5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline?
The IUPAC name of 2-methyl-5-[4-methyl-5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline (CID 143414963) is 2-methyl-5-[4-methyl-5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline.
What is the SMILES notation for 2-methyl-5-[4-methyl-5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline?
The canonical SMILES for 2-methyl-5-[4-methyl-5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline is Cc1ccc2c(-c3nnc(SCCCN4CC5C(C)C5C4)n3C)cccc2n1.
What is the InChIKey of 2-methyl-5-[4-methyl-5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline?
The InChIKey is ZIADPHUGWWAHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5S/c1-14-8-9-16-17(6-4-7-20(16)23-14)21-24-25-22(26(21)3)28-11-5-10-27-12-18-15(2)19(18)13-27/h4,6-9,15,18-19H,5,10-13H2,1-3H3.
What are the key properties of 2-methyl-5-[4-methyl-5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline?
2-methyl-5-[4-methyl-5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline has a molecular weight of 393.56 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-methyl-5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline is sourced from PubChem (CID 143414963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).