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

C17H18N4O2S — CID 71936880

IUPAC3-[1-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
SMILESCOc1ccc(-c2nc(SC(C)c3cccnc3)n[nH]2)c(OC)c1
InChIInChI=1S/C17H18N4O2S/c1-11(12-5-4-8-18-10-12)24-17-19-16(20-21-17)14-7-6-13(22-2)9-15(14)23-3/h4-11H,1-3H3,(H,19,20,21)
InChIKeyJBFDNDQGEANQJA-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.74
Rot. Bonds6

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

3-[1-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine (PubChem CID 71936880) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[1-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine.

Molecular Properties

Compound Name3-[1-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
PubChem CID71936880
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-[1-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
SMILESCOc1ccc(-c2nc(SC(C)c3cccnc3)n[nH]2)c(OC)c1
InChIInChI=1S/C17H18N4O2S/c1-11(12-5-4-8-18-10-12)24-17-19-16(20-21-17)14-7-6-13(22-2)9-15(14)23-3/h4-11H,1-3H3,(H,19,20,21)
InChIKeyJBFDNDQGEANQJA-UHFFFAOYSA-N
XLogP3.74
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 48837550
[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane
CID 56529711
N-cyclopentyl-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 47080636
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide
CID 94813795
(2S)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide
CID 94813794
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 52515000
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 48837756
3-(2,4-dimethoxyphenyl)pyridine
CID 46316965
5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 48837560
4-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 47080639
5-(4-methoxyphenyl)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1H-1,2,4-triazole
CID 8986062
5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole
CID 84603154

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine?
The IUPAC name of 3-[1-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine (CID 71936880) is 3-[1-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine.
What is the SMILES notation for 3-[1-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine?
The canonical SMILES for 3-[1-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine is COc1ccc(-c2nc(SC(C)c3cccnc3)n[nH]2)c(OC)c1.
What is the InChIKey of 3-[1-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine?
The InChIKey is JBFDNDQGEANQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-11(12-5-4-8-18-10-12)24-17-19-16(20-21-17)14-7-6-13(22-2)9-15(14)23-3/h4-11H,1-3H3,(H,19,20,21).
What are the key properties of 3-[1-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine?
3-[1-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine has a molecular weight of 342.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine is sourced from PubChem (CID 71936880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).