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

C16H16N4O2S — CID 57330888

IUPAC2-[[5-(2,3-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCOc1cccc(-c2nc(SCc3ccccn3)n[nH]2)c1OC
InChIInChI=1S/C16H16N4O2S/c1-21-13-8-5-7-12(14(13)22-2)15-18-16(20-19-15)23-10-11-6-3-4-9-17-11/h3-9H,10H2,1-2H3,(H,18,19,20)
InChIKeyKQBVKVLMRJSQOL-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.18
Rot. Bonds6

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

2-[[5-(2,3-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (PubChem CID 57330888) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-[[5-(2,3-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
PubChem CID57330888
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name2-[[5-(2,3-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCOc1cccc(-c2nc(SCc3ccccn3)n[nH]2)c1OC
InChIInChI=1S/C16H16N4O2S/c1-21-13-8-5-7-12(14(13)22-2)15-18-16(20-19-15)23-10-11-6-3-4-9-17-11/h3-9H,10H2,1-2H3,(H,18,19,20)
InChIKeyKQBVKVLMRJSQOL-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

4-(4-Ethyl-5-((4-methoxybenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 936091
6-(3,4-Dimethoxyphenyl)-3-pyridin-2-yl-(1,2,4)triazolo(3,4-b)(1,3,4)thiadiazole
CID 662931
N-(3,4-dimethoxyphenyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 10125949
N-(3,4-dimethoxyphenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 16757451
3-[(3-Methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 936130
6-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662679
6-(4-methoxyphenyl)-3-(pyridin-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662866
6-(4-methoxyphenyl)-3-(pyridin-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663229
6-(2,5-dimethoxyphenyl)-3-(pyridin-4-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663502
2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 661041
6-(4-methoxyphenyl)-3-(pyridin-4-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 936270
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-pyridine
CID 1166017

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 2-[[5-(2,3-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (CID 57330888) is 2-[[5-(2,3-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 2-[[5-(2,3-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 2-[[5-(2,3-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is COc1cccc(-c2nc(SCc3ccccn3)n[nH]2)c1OC.
What is the InChIKey of 2-[[5-(2,3-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The InChIKey is KQBVKVLMRJSQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-21-13-8-5-7-12(14(13)22-2)15-18-16(20-19-15)23-10-11-6-3-4-9-17-11/h3-9H,10H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[[5-(2,3-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
2-[[5-(2,3-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 2-[[5-(2,3-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 57330888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).