3-[4-(3,4-dichlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine

C19H18Cl2N4OS — CID 42966719

IUPAC3-[4-(3,4-dichlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccc(-n2c(SCC3CCCCO3)nnc2-c2cccnc2)cc1Cl
InChIInChI=1S/C19H18Cl2N4OS/c20-16-7-6-14(10-17(16)21)25-18(13-4-3-8-22-11-13)23-24-19(25)27-12-15-5-1-2-9-26-15/h3-4,6-8,10-11,15H,1-2,5,9,12H2
InChIKeyYYRGQWCXLVFEDH-UHFFFAOYSA-N
MW421.35 g/mol
LogP5.30
Rot. Bonds5

About 3-[4-(3,4-dichlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine

3-[4-(3,4-dichlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 42966719) has the molecular formula C19H18Cl2N4OS and a molecular weight of 421.35 g/mol. Its IUPAC name is 3-[4-(3,4-dichlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-(3,4-dichlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID42966719
Molecular FormulaC19H18Cl2N4OS
Molecular Weight421.35 g/mol
Exact Mass420.06
IUPAC Name3-[4-(3,4-dichlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccc(-n2c(SCC3CCCCO3)nnc2-c2cccnc2)cc1Cl
InChIInChI=1S/C19H18Cl2N4OS/c20-16-7-6-14(10-17(16)21)25-18(13-4-3-8-22-11-13)23-24-19(25)27-12-15-5-1-2-9-26-15/h3-4,6-8,10-11,15H,1-2,5,9,12H2
InChIKeyYYRGQWCXLVFEDH-UHFFFAOYSA-N
XLogP5.30
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3330077
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42963686
3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1241902
3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 5137897
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7207660
4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
CID 3915883
propan-2-yl 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 41377421
2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2963604
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 7149649
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31097699
3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 16538426
3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 1248845

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dichlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-(3,4-dichlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (CID 42966719) is 3-[4-(3,4-dichlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-(3,4-dichlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-(3,4-dichlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is Clc1ccc(-n2c(SCC3CCCCO3)nnc2-c2cccnc2)cc1Cl.
What is the InChIKey of 3-[4-(3,4-dichlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is YYRGQWCXLVFEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4OS/c20-16-7-6-14(10-17(16)21)25-18(13-4-3-8-22-11-13)23-24-19(25)27-12-15-5-1-2-9-26-15/h3-4,6-8,10-11,15H,1-2,5,9,12H2.
What are the key properties of 3-[4-(3,4-dichlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
3-[4-(3,4-dichlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 421.35 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dichlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 42966719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).