3-chloro-4-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

C24H24ClN5S — CID 55366085

IUPAC3-chloro-4-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESCc1c(Cl)c(CSc2nnc(CN3CCCC3)n2-c2ccccc2)nc2ccccc12
InChIInChI=1S/C24H24ClN5S/c1-17-19-11-5-6-12-20(19)26-21(23(17)25)16-31-24-28-27-22(15-29-13-7-8-14-29)30(24)18-9-3-2-4-10-18/h2-6,9-12H,7-8,13-16H2,1H3
InChIKeyVMNZCQUYCZEDRG-UHFFFAOYSA-N
MW450.01 g/mol
LogP5.67
Rot. Bonds6

About 3-chloro-4-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

3-chloro-4-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (PubChem CID 55366085) has the molecular formula C24H24ClN5S and a molecular weight of 450.01 g/mol. Its IUPAC name is 3-chloro-4-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.

Molecular Properties

Compound Name3-chloro-4-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
PubChem CID55366085
Molecular FormulaC24H24ClN5S
Molecular Weight450.01 g/mol
Exact Mass449.14
IUPAC Name3-chloro-4-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESCc1c(Cl)c(CSc2nnc(CN3CCCC3)n2-c2ccccc2)nc2ccccc12
InChIInChI=1S/C24H24ClN5S/c1-17-19-11-5-6-12-20(19)26-21(23(17)25)16-31-24-28-27-22(15-29-13-7-8-14-29)30(24)18-9-3-2-4-10-18/h2-6,9-12H,7-8,13-16H2,1H3
InChIKeyVMNZCQUYCZEDRG-UHFFFAOYSA-N
XLogP5.67
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.01
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-chloro-4-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline with MolForge

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Related Compounds

1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 112777447
3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 52662315
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 30394557
3-phenyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 112777422
2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 46458738
N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112777412
3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 51139565
5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 42424871
3-(4-methoxyphenyl)-5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 24604672
1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 99136913
3-chloro-4-methyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]quinoline
CID 18130303
3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 60524448

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The IUPAC name of 3-chloro-4-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (CID 55366085) is 3-chloro-4-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.
What is the SMILES notation for 3-chloro-4-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The canonical SMILES for 3-chloro-4-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is Cc1c(Cl)c(CSc2nnc(CN3CCCC3)n2-c2ccccc2)nc2ccccc12.
What is the InChIKey of 3-chloro-4-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The InChIKey is VMNZCQUYCZEDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5S/c1-17-19-11-5-6-12-20(19)26-21(23(17)25)16-31-24-28-27-22(15-29-13-7-8-14-29)30(24)18-9-3-2-4-10-18/h2-6,9-12H,7-8,13-16H2,1H3.
What are the key properties of 3-chloro-4-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
3-chloro-4-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline has a molecular weight of 450.01 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is sourced from PubChem (CID 55366085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).