2-[5-(3-methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine

C14H17F3N4O2S — CID 12991495

IUPAC2-[5-(3-methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
SMILESCC(C)CCc1nc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C14H17F3N4O2S/c1-9(2)4-6-12-19-13(14(15,16)17)20-21(12)11-7-5-10(8-18-11)24(3,22)23/h5,7-9H,4,6H2,1-3H3
InChIKeyGNQCIDFVHCZWGX-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.67
Rot. Bonds5

About 2-[5-(3-methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine

2-[5-(3-methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 12991495) has the molecular formula C14H17F3N4O2S and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-[5-(3-methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[5-(3-methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
PubChem CID12991495
Molecular FormulaC14H17F3N4O2S
Molecular Weight362.38 g/mol
Exact Mass362.10
IUPAC Name2-[5-(3-methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
SMILESCC(C)CCc1nc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C14H17F3N4O2S/c1-9(2)4-6-12-19-13(14(15,16)17)20-21(12)11-7-5-10(8-18-11)24(3,22)23/h5,7-9H,4,6H2,1-3H3
InChIKeyGNQCIDFVHCZWGX-UHFFFAOYSA-N
XLogP2.67
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[5-(3-methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine (CID 12991495) is 2-[5-(3-methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[5-(3-methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[5-(3-methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine is CC(C)CCc1nc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1.
What is the InChIKey of 2-[5-(3-methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is GNQCIDFVHCZWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O2S/c1-9(2)4-6-12-19-13(14(15,16)17)20-21(12)11-7-5-10(8-18-11)24(3,22)23/h5,7-9H,4,6H2,1-3H3.
What are the key properties of 2-[5-(3-methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
2-[5-(3-methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 362.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 12991495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).