2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline

C24H22N6S — CID 142471869

IUPAC2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline
SMILESc1ccc(CSc2nnc(-c3ccc4ccccc4n3)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C24H22N6S/c1-2-7-18(8-3-1)16-31-24-29-28-23(30(24)14-6-10-20-15-25-17-26-20)22-13-12-19-9-4-5-11-21(19)27-22/h1-5,7-9,11-13,15,17H,6,10,14,16H2,(H,25,26)
InChIKeyXQSBOVUMAQUOAR-UHFFFAOYSA-N
MW426.55 g/mol
LogP5.14
Rot. Bonds8

About 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline

2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline (PubChem CID 142471869) has the molecular formula C24H22N6S and a molecular weight of 426.55 g/mol. Its IUPAC name is 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline.

Molecular Properties

Compound Name2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline
PubChem CID142471869
Molecular FormulaC24H22N6S
Molecular Weight426.55 g/mol
Exact Mass426.16
IUPAC Name2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline
SMILESc1ccc(CSc2nnc(-c3ccc4ccccc4n3)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C24H22N6S/c1-2-7-18(8-3-1)16-31-24-29-28-23(30(24)14-6-10-20-15-25-17-26-20)22-13-12-19-9-4-5-11-21(19)27-22/h1-5,7-9,11-13,15,17H,6,10,14,16H2,(H,25,26)
InChIKeyXQSBOVUMAQUOAR-UHFFFAOYSA-N
XLogP5.14
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline?
The IUPAC name of 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline (CID 142471869) is 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline.
What is the SMILES notation for 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline?
The canonical SMILES for 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline is c1ccc(CSc2nnc(-c3ccc4ccccc4n3)n2CCCc2cnc[nH]2)cc1.
What is the InChIKey of 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline?
The InChIKey is XQSBOVUMAQUOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6S/c1-2-7-18(8-3-1)16-31-24-29-28-23(30(24)14-6-10-20-15-25-17-26-20)22-13-12-19-9-4-5-11-21(19)27-22/h1-5,7-9,11-13,15,17H,6,10,14,16H2,(H,25,26).
What are the key properties of 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline?
2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline has a molecular weight of 426.55 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline is sourced from PubChem (CID 142471869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).