4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine

C21H17ClN4OS — CID 42985157

IUPAC4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCOc1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccncc2)cc1
InChIInChI=1S/C21H17ClN4OS/c1-27-18-8-6-17(7-9-18)26-20(15-10-12-23-13-11-15)24-25-21(26)28-14-16-4-2-3-5-19(16)22/h2-13H,14H2,1H3
InChIKeyVHUBLXYVYFQMFT-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.28
Rot. Bonds6

About 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine

4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 42985157) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID42985157
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC Name4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCOc1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccncc2)cc1
InChIInChI=1S/C21H17ClN4OS/c1-27-18-8-6-17(7-9-18)26-20(15-10-12-23-13-11-15)24-25-21(26)28-14-16-4-2-3-5-19(16)22/h2-13H,14H2,1H3
InChIKeyVHUBLXYVYFQMFT-UHFFFAOYSA-N
XLogP5.28
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 2943072
3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 2042822
4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 134117950
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-1,2,4-triazole
CID 126103704
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 3896541
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 4540411
4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112780241
4-[4-(4-methoxyphenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 24521386
methyl 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1051365
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
CID 126090844
4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 1272969
N-(2-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1081389

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine (CID 42985157) is 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine is COc1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccncc2)cc1.
What is the InChIKey of 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is VHUBLXYVYFQMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4OS/c1-27-18-8-6-17(7-9-18)26-20(15-10-12-23-13-11-15)24-25-21(26)28-14-16-4-2-3-5-19(16)22/h2-13H,14H2,1H3.
What are the key properties of 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine?
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 408.91 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 42985157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).