4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine

C23H22ClN5OS — CID 27762605

IUPAC4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
SMILESCc1cccc(-n2c(SCc3cc4ccccc4nc3Cl)nnc2N2CCOCC2)c1
InChIInChI=1S/C23H22ClN5OS/c1-16-5-4-7-19(13-16)29-22(28-9-11-30-12-10-28)26-27-23(29)31-15-18-14-17-6-2-3-8-20(17)25-21(18)24/h2-8,13-14H,9-12,15H2,1H3
InChIKeyCPIVYGYWBYUHOE-UHFFFAOYSA-N
MW451.98 g/mol
LogP4.91
Rot. Bonds5

About 4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine

4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 27762605) has the molecular formula C23H22ClN5OS and a molecular weight of 451.98 g/mol. Its IUPAC name is 4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID27762605
Molecular FormulaC23H22ClN5OS
Molecular Weight451.98 g/mol
Exact Mass451.12
IUPAC Name4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
SMILESCc1cccc(-n2c(SCc3cc4ccccc4nc3Cl)nnc2N2CCOCC2)c1
InChIInChI=1S/C23H22ClN5OS/c1-16-5-4-7-19(13-16)29-22(28-9-11-30-12-10-28)26-27-23(29)31-15-18-14-17-6-2-3-8-20(17)25-21(18)24/h2-8,13-14H,9-12,15H2,1H3
InChIKeyCPIVYGYWBYUHOE-UHFFFAOYSA-N
XLogP4.91
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 9458418
4-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 78827052
7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 27762512
4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 46593769
ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40659833
4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 24680749
4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 40659884
N-methyl-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659878
4-[5-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 24585059
N-benzyl-N-cyclopropyl-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55845558
4-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 40659908
4-[4-(3-methylphenyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 55997404

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine (CID 27762605) is 4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine is Cc1cccc(-n2c(SCc3cc4ccccc4nc3Cl)nnc2N2CCOCC2)c1.
What is the InChIKey of 4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is CPIVYGYWBYUHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5OS/c1-16-5-4-7-19(13-16)29-22(28-9-11-30-12-10-28)26-27-23(29)31-15-18-14-17-6-2-3-8-20(17)25-21(18)24/h2-8,13-14H,9-12,15H2,1H3.
What are the key properties of 4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 451.98 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 27762605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).