2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinoline

C24H19N5S — CID 10252966

IUPAC2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinoline
SMILESCc1cc(SCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2n1
InChIInChI=1S/C24H19N5S/c1-16-14-23(21-8-4-5-9-22(21)25-16)30-15-17-10-12-18(13-11-17)19-6-2-3-7-20(19)24-26-28-29-27-24/h2-14H,15H2,1H3,(H,26,27,28,29)
InChIKeyNXGPCSIDUWFMTK-UHFFFAOYSA-N
MW409.52 g/mol
LogP5.68
Rot. Bonds5

About 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinoline

2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinoline (PubChem CID 10252966) has the molecular formula C24H19N5S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinoline.

Molecular Properties

Compound Name2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinoline
PubChem CID10252966
Molecular FormulaC24H19N5S
Molecular Weight409.52 g/mol
Exact Mass409.14
IUPAC Name2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinoline
SMILESCc1cc(SCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2n1
InChIInChI=1S/C24H19N5S/c1-16-14-23(21-8-4-5-9-22(21)25-16)30-15-17-10-12-18(13-11-17)19-6-2-3-7-20(19)24-26-28-29-27-24/h2-14H,15H2,1H3,(H,26,27,28,29)
InChIKeyNXGPCSIDUWFMTK-UHFFFAOYSA-N
XLogP5.68
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.52
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinoline?
The IUPAC name of 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinoline (CID 10252966) is 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinoline.
What is the SMILES notation for 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinoline?
The canonical SMILES for 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinoline is Cc1cc(SCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2n1.
What is the InChIKey of 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinoline?
The InChIKey is NXGPCSIDUWFMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5S/c1-16-14-23(21-8-4-5-9-22(21)25-16)30-15-17-10-12-18(13-11-17)19-6-2-3-7-20(19)24-26-28-29-27-24/h2-14H,15H2,1H3,(H,26,27,28,29).
What are the key properties of 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinoline?
2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinoline has a molecular weight of 409.52 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinoline is sourced from PubChem (CID 10252966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).