4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline

C29H20Cl2N4OS — CID 46085135

IUPAC4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESClc1ccc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2Cc2ccco2)cc1Cl
InChIInChI=1S/C29H20Cl2N4OS/c30-24-13-12-19(15-25(24)31)18-37-29-34-33-28(35(29)17-21-9-6-14-36-21)23-16-27(20-7-2-1-3-8-20)32-26-11-5-4-10-22(23)26/h1-16H,17-18H2
InChIKeyWOSWZOFRJSFVSN-UHFFFAOYSA-N
MW543.48 g/mol
LogP8.40
Rot. Bonds7

About 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline

4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline (PubChem CID 46085135) has the molecular formula C29H20Cl2N4OS and a molecular weight of 543.48 g/mol. Its IUPAC name is 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline.

Molecular Properties

Compound Name4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline
PubChem CID46085135
Molecular FormulaC29H20Cl2N4OS
Molecular Weight543.48 g/mol
Exact Mass542.07
IUPAC Name4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESClc1ccc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2Cc2ccco2)cc1Cl
InChIInChI=1S/C29H20Cl2N4OS/c30-24-13-12-19(15-25(24)31)18-37-29-34-33-28(35(29)17-21-9-6-14-36-21)23-16-27(20-7-2-1-3-8-20)32-26-11-5-4-10-22(23)26/h1-16H,17-18H2
InChIKeyWOSWZOFRJSFVSN-UHFFFAOYSA-N
XLogP8.40
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.48
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371
4-[5-[(4-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089700
4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2396331
4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 98166869
4-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089515
4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 19727527
2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione
CID 46085307
2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
CID 78827636
3-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 2047939
2-[5-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 662263
4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089513
3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 2441811

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline?
The IUPAC name of 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline (CID 46085135) is 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline.
What is the SMILES notation for 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline?
The canonical SMILES for 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline is Clc1ccc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2Cc2ccco2)cc1Cl.
What is the InChIKey of 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline?
The InChIKey is WOSWZOFRJSFVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2N4OS/c30-24-13-12-19(15-25(24)31)18-37-29-34-33-28(35(29)17-21-9-6-14-36-21)23-16-27(20-7-2-1-3-8-20)32-26-11-5-4-10-22(23)26/h1-16H,17-18H2.
What are the key properties of 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline?
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline has a molecular weight of 543.48 g/mol, XLogP of 8.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline is sourced from PubChem (CID 46085135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).