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

C27H29N5S — CID 44626632

IUPAC2-methyl-5-[4-methyl-5-[3-(1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline
SMILESCc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccccc5)C4)n3C)cccc2n1
InChIInChI=1S/C27H29N5S/c1-19-12-13-22-23(10-6-11-24(22)28-19)25-29-30-26(31(25)2)33-15-7-14-32-17-21-16-27(21,18-32)20-8-4-3-5-9-20/h3-6,8-13,21H,7,14-18H2,1-2H3
InChIKeyHMMLWDCQIVJIHP-UHFFFAOYSA-N
MW455.63 g/mol
LogP5.09
Rot. Bonds7

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

2-methyl-5-[4-methyl-5-[3-(1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline (PubChem CID 44626632) has the molecular formula C27H29N5S and a molecular weight of 455.63 g/mol. Its IUPAC name is 2-methyl-5-[4-methyl-5-[3-(1-phenyl-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-(1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline
PubChem CID44626632
Molecular FormulaC27H29N5S
Molecular Weight455.63 g/mol
Exact Mass455.21
IUPAC Name2-methyl-5-[4-methyl-5-[3-(1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline
SMILESCc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccccc5)C4)n3C)cccc2n1
InChIInChI=1S/C27H29N5S/c1-19-12-13-22-23(10-6-11-24(22)28-19)25-29-30-26(31(25)2)33-15-7-14-32-17-21-16-27(21,18-32)20-8-4-3-5-9-20/h3-6,8-13,21H,7,14-18H2,1-2H3
InChIKeyHMMLWDCQIVJIHP-UHFFFAOYSA-N
XLogP5.09
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-methyl-5-[3-(1-phenyl-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-(1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline (CID 44626632) is 2-methyl-5-[4-methyl-5-[3-(1-phenyl-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-(1-phenyl-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-(1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline is Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccccc5)C4)n3C)cccc2n1.
What is the InChIKey of 2-methyl-5-[4-methyl-5-[3-(1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline?
The InChIKey is HMMLWDCQIVJIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5S/c1-19-12-13-22-23(10-6-11-24(22)28-19)25-29-30-26(31(25)2)33-15-7-14-32-17-21-16-27(21,18-32)20-8-4-3-5-9-20/h3-6,8-13,21H,7,14-18H2,1-2H3.
What are the key properties of 2-methyl-5-[4-methyl-5-[3-(1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline?
2-methyl-5-[4-methyl-5-[3-(1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline has a molecular weight of 455.63 g/mol, XLogP of 5.09, 7 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-(1-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)propylsulfanyl]-1,2,4-triazol-3-yl]quinoline is sourced from PubChem (CID 44626632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).