2-[3-(2-methylpropyl)-5-(methylsulfonylmethyl)-1,2,4-triazol-1-yl]pyridine

C13H18N4O2S — CID 50973417

IUPAC2-[3-(2-methylpropyl)-5-(methylsulfonylmethyl)-1,2,4-triazol-1-yl]pyridine
SMILESCC(C)Cc1nc(CS(C)(=O)=O)n(-c2ccccn2)n1
InChIInChI=1S/C13H18N4O2S/c1-10(2)8-11-15-13(9-20(3,18)19)17(16-11)12-6-4-5-7-14-12/h4-7,10H,8-9H2,1-3H3
InChIKeyCEBARRMPXIWKDF-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.41
Rot. Bonds5

About 2-[3-(2-methylpropyl)-5-(methylsulfonylmethyl)-1,2,4-triazol-1-yl]pyridine

2-[3-(2-methylpropyl)-5-(methylsulfonylmethyl)-1,2,4-triazol-1-yl]pyridine (PubChem CID 50973417) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[3-(2-methylpropyl)-5-(methylsulfonylmethyl)-1,2,4-triazol-1-yl]pyridine.

Molecular Properties

Compound Name2-[3-(2-methylpropyl)-5-(methylsulfonylmethyl)-1,2,4-triazol-1-yl]pyridine
PubChem CID50973417
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2-[3-(2-methylpropyl)-5-(methylsulfonylmethyl)-1,2,4-triazol-1-yl]pyridine
SMILESCC(C)Cc1nc(CS(C)(=O)=O)n(-c2ccccn2)n1
InChIInChI=1S/C13H18N4O2S/c1-10(2)8-11-15-13(9-20(3,18)19)17(16-11)12-6-4-5-7-14-12/h4-7,10H,8-9H2,1-3H3
InChIKeyCEBARRMPXIWKDF-UHFFFAOYSA-N
XLogP1.41
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(Methanesulfonylmethyl)-2-(pyridin-4-yl)-6-(pyrrolidin-1-yl)pyrimidine
CID 3811929
5-Methylsulfonyl-2-[5-pyridin-3-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 12991484
2-[5-Cyclohexyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 12991486
2-[5-(2-Fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 12991487
2-[5-(4-Fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 12991491
2-[5-(3-Methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 12991495
5-Methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 22226668
2-[5-(2-Methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 22504699
2-[5-Cyclobutyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 12991482
5-Methylsulfonyl-2-[5-pyridin-4-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 12991485
2-[5-(2-Methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 22504703
[1,2,4]Triazolo[1,5-a]pyridine-6-sulfonyl chloride
CID 83821830

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropyl)-5-(methylsulfonylmethyl)-1,2,4-triazol-1-yl]pyridine?
The IUPAC name of 2-[3-(2-methylpropyl)-5-(methylsulfonylmethyl)-1,2,4-triazol-1-yl]pyridine (CID 50973417) is 2-[3-(2-methylpropyl)-5-(methylsulfonylmethyl)-1,2,4-triazol-1-yl]pyridine.
What is the SMILES notation for 2-[3-(2-methylpropyl)-5-(methylsulfonylmethyl)-1,2,4-triazol-1-yl]pyridine?
The canonical SMILES for 2-[3-(2-methylpropyl)-5-(methylsulfonylmethyl)-1,2,4-triazol-1-yl]pyridine is CC(C)Cc1nc(CS(C)(=O)=O)n(-c2ccccn2)n1.
What is the InChIKey of 2-[3-(2-methylpropyl)-5-(methylsulfonylmethyl)-1,2,4-triazol-1-yl]pyridine?
The InChIKey is CEBARRMPXIWKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-10(2)8-11-15-13(9-20(3,18)19)17(16-11)12-6-4-5-7-14-12/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 2-[3-(2-methylpropyl)-5-(methylsulfonylmethyl)-1,2,4-triazol-1-yl]pyridine?
2-[3-(2-methylpropyl)-5-(methylsulfonylmethyl)-1,2,4-triazol-1-yl]pyridine has a molecular weight of 294.38 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropyl)-5-(methylsulfonylmethyl)-1,2,4-triazol-1-yl]pyridine is sourced from PubChem (CID 50973417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).