3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine

C20H17N5S — CID 35164092

IUPAC3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccccc1-n1c(SCc2cccnc2)nnc1-c1cccnc1
InChIInChI=1S/C20H17N5S/c1-15-6-2-3-9-18(15)25-19(17-8-5-11-22-13-17)23-24-20(25)26-14-16-7-4-10-21-12-16/h2-13H,14H2,1H3
InChIKeyLLNWXHQVRWDJIV-UHFFFAOYSA-N
MW359.46 g/mol
LogP4.33
Rot. Bonds5

About 3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine

3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 35164092) has the molecular formula C20H17N5S and a molecular weight of 359.46 g/mol. Its IUPAC name is 3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID35164092
Molecular FormulaC20H17N5S
Molecular Weight359.46 g/mol
Exact Mass359.12
IUPAC Name3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccccc1-n1c(SCc2cccnc2)nnc1-c1cccnc1
InChIInChI=1S/C20H17N5S/c1-15-6-2-3-9-18(15)25-19(17-8-5-11-22-13-17)23-24-20(25)26-14-16-7-4-10-21-12-16/h2-13H,14H2,1H3
InChIKeyLLNWXHQVRWDJIV-UHFFFAOYSA-N
XLogP4.33
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 29461594
3-methyl-5-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 18147404
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 2365293
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26481476
3-[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 55384332
3-tert-butyl-5-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31529792
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4267590
N-benzyl-N-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35592421
6-chloro-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 31713133
9-methyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46805754
N-(furan-2-ylmethyl)-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 60529299
3-[5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 16578584

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (CID 35164092) is 3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is Cc1ccccc1-n1c(SCc2cccnc2)nnc1-c1cccnc1.
What is the InChIKey of 3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is LLNWXHQVRWDJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5S/c1-15-6-2-3-9-18(15)25-19(17-8-5-11-22-13-17)23-24-20(25)26-14-16-7-4-10-21-12-16/h2-13H,14H2,1H3.
What are the key properties of 3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 359.46 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 35164092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).