3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

C16H16N4O2S — CID 48837550

IUPAC3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCOc1ccc(-c2nc(SCc3cccnc3)n[nH]2)c(OC)c1
InChIInChI=1S/C16H16N4O2S/c1-21-12-5-6-13(14(8-12)22-2)15-18-16(20-19-15)23-10-11-4-3-7-17-9-11/h3-9H,10H2,1-2H3,(H,18,19,20)
InChIKeyRLLXVRUJZCXQLZ-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.18
Rot. Bonds6

About 3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (PubChem CID 48837550) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
PubChem CID48837550
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCOc1ccc(-c2nc(SCc3cccnc3)n[nH]2)c(OC)c1
InChIInChI=1S/C16H16N4O2S/c1-21-12-5-6-13(14(8-12)22-2)15-18-16(20-19-15)23-10-11-4-3-7-17-9-11/h3-9H,10H2,1-2H3,(H,18,19,20)
InChIKeyRLLXVRUJZCXQLZ-UHFFFAOYSA-N
XLogP3.18
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 48837560
3-[1-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 71936880
4-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 47080639
[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane
CID 56529711
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylimidazo[1,2-a]pyridine
CID 48837576
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
CID 48837593
5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982417
2-[[5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;hydrochloride
CID 68981543
6-methoxy-3-methyl-2-(pyridin-3-ylmethylsulfanyl)quinoline
CID 856562
3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906411
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 48837777
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 48838086

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (CID 48837550) is 3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is COc1ccc(-c2nc(SCc3cccnc3)n[nH]2)c(OC)c1.
What is the InChIKey of 3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The InChIKey is RLLXVRUJZCXQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-21-12-5-6-13(14(8-12)22-2)15-18-16(20-19-15)23-10-11-4-3-7-17-9-11/h3-9H,10H2,1-2H3,(H,18,19,20).
What are the key properties of 3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine has a molecular weight of 328.40 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 48837550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).