2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

C18H20N4O3S — CID 43816029

IUPAC2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCOc1cc(-c2nnc(SCc3ccccn3)n2C)cc(OC)c1OC
InChIInChI=1S/C18H20N4O3S/c1-22-17(12-9-14(23-2)16(25-4)15(10-12)24-3)20-21-18(22)26-11-13-7-5-6-8-19-13/h5-10H,11H2,1-4H3
InChIKeyMAJFMQCNFLJNGR-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.20
Rot. Bonds7

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

2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (PubChem CID 43816029) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
PubChem CID43816029
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCOc1cc(-c2nnc(SCc3ccccn3)n2C)cc(OC)c1OC
InChIInChI=1S/C18H20N4O3S/c1-22-17(12-9-14(23-2)16(25-4)15(10-12)24-3)20-21-18(22)26-11-13-7-5-6-8-19-13/h5-10H,11H2,1-4H3
InChIKeyMAJFMQCNFLJNGR-UHFFFAOYSA-N
XLogP3.20
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17301854
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35532260
3-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17384135
2-(pyridin-2-ylmethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 6481522
N,N-diethyl-4-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline
CID 47015383
1-(4-chlorophenyl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2136427
2-[[4-cyclopropyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 11244654
3-(3,4-dimethoxyphenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17301777
N-cyclopentyl-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301880
3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186
2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 7207705
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 41479770

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (CID 43816029) is 2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is COc1cc(-c2nnc(SCc3ccccn3)n2C)cc(OC)c1OC.
What is the InChIKey of 2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The InChIKey is MAJFMQCNFLJNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-22-17(12-9-14(23-2)16(25-4)15(10-12)24-3)20-21-18(22)26-11-13-7-5-6-8-19-13/h5-10H,11H2,1-4H3.
What are the key properties of 2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine has a molecular weight of 372.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 43816029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).