5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

C23H20Cl2N4OS — CID 43075295

IUPAC5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESClc1ccc(-c2nnc(SCc3ccc(Cl)c4cccnc34)n2CC2CCCO2)cc1
InChIInChI=1S/C23H20Cl2N4OS/c24-17-8-5-15(6-9-17)22-27-28-23(29(22)13-18-3-2-12-30-18)31-14-16-7-10-20(25)19-4-1-11-26-21(16)19/h1,4-11,18H,2-3,12-14H2
InChIKeyZIQQGRXTLIDEHT-UHFFFAOYSA-N
MW471.41 g/mol
LogP6.27
Rot. Bonds6

About 5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (PubChem CID 43075295) has the molecular formula C23H20Cl2N4OS and a molecular weight of 471.41 g/mol. Its IUPAC name is 5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.

Molecular Properties

Compound Name5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
PubChem CID43075295
Molecular FormulaC23H20Cl2N4OS
Molecular Weight471.41 g/mol
Exact Mass470.07
IUPAC Name5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESClc1ccc(-c2nnc(SCc3ccc(Cl)c4cccnc34)n2CC2CCCO2)cc1
InChIInChI=1S/C23H20Cl2N4OS/c24-17-8-5-15(6-9-17)22-27-28-23(29(22)13-18-3-2-12-30-18)31-14-16-7-10-20(25)19-4-1-11-26-21(16)19/h1,4-11,18H,2-3,12-14H2
InChIKeyZIQQGRXTLIDEHT-UHFFFAOYSA-N
XLogP6.27
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline with MolForge

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Related Compounds

2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7456569
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252230
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252231
5-chloro-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline
CID 38866549
4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 3168399
3-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 6914701
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113403
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 7857050
2-[5-[(2-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
CID 95060728
1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41204516
1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41204514

Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The IUPAC name of 5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (CID 43075295) is 5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.
What is the SMILES notation for 5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The canonical SMILES for 5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is Clc1ccc(-c2nnc(SCc3ccc(Cl)c4cccnc34)n2CC2CCCO2)cc1.
What is the InChIKey of 5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The InChIKey is ZIQQGRXTLIDEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4OS/c24-17-8-5-15(6-9-17)22-27-28-23(29(22)13-18-3-2-12-30-18)31-14-16-7-10-20(25)19-4-1-11-26-21(16)19/h1,4-11,18H,2-3,12-14H2.
What are the key properties of 5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline has a molecular weight of 471.41 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is sourced from PubChem (CID 43075295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).