3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

C19H21N5S — CID 35193472

IUPAC3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCc1ccc(-n2c(SCc3cccnc3)nnc2N2CCCC2)cc1
InChIInChI=1S/C19H21N5S/c1-15-6-8-17(9-7-15)24-18(23-11-2-3-12-23)21-22-19(24)25-14-16-5-4-10-20-13-16/h4-10,13H,2-3,11-12,14H2,1H3
InChIKeyFKOLKAMTWFKNCY-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.86
Rot. Bonds5

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

3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (PubChem CID 35193472) has the molecular formula C19H21N5S and a molecular weight of 351.48 g/mol. Its IUPAC name is 3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
PubChem CID35193472
Molecular FormulaC19H21N5S
Molecular Weight351.48 g/mol
Exact Mass351.15
IUPAC Name3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCc1ccc(-n2c(SCc3cccnc3)nnc2N2CCCC2)cc1
InChIInChI=1S/C19H21N5S/c1-15-6-8-17(9-7-15)24-18(23-11-2-3-12-23)21-22-19(24)25-14-16-5-4-10-20-13-16/h4-10,13H,2-3,11-12,14H2,1H3
InChIKeyFKOLKAMTWFKNCY-UHFFFAOYSA-N
XLogP3.86
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 110932390
3-methyl-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 9380738
2-(2-bromophenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 35381858
5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole
CID 17437677
3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 1169609
2-ethoxy-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole
CID 60560294
3-tert-butyl-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46634563
3-[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 1151000
N-(benzylcarbamoyl)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55484643
2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 55404282
2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 55541373
2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 46610117

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (CID 35193472) is 3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is Cc1ccc(-n2c(SCc3cccnc3)nnc2N2CCCC2)cc1.
What is the InChIKey of 3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The InChIKey is FKOLKAMTWFKNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5S/c1-15-6-8-17(9-7-15)24-18(23-11-2-3-12-23)21-22-19(24)25-14-16-5-4-10-20-13-16/h4-10,13H,2-3,11-12,14H2,1H3.
What are the key properties of 3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine has a molecular weight of 351.48 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 35193472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).