2-methoxy-4-methyl-5-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylsulfonylmethyl]pyridine

C12H14F3N5O3S — CID 167988289

IUPAC2-methoxy-4-methyl-5-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylsulfonylmethyl]pyridine
SMILESCOc1cc(C)c(CS(=O)(=O)Cc2nnn(CC(F)(F)F)n2)cn1
InChIInChI=1S/C12H14F3N5O3S/c1-8-3-11(23-2)16-4-9(8)5-24(21,22)6-10-17-19-20(18-10)7-12(13,14)15/h3-4H,5-7H2,1-2H3
InChIKeyVDMBSECKMHHNKG-UHFFFAOYSA-N
MW365.34 g/mol
LogP1.06
Rot. Bonds6

About 2-methoxy-4-methyl-5-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylsulfonylmethyl]pyridine

2-methoxy-4-methyl-5-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylsulfonylmethyl]pyridine (PubChem CID 167988289) has the molecular formula C12H14F3N5O3S and a molecular weight of 365.34 g/mol. Its IUPAC name is 2-methoxy-4-methyl-5-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylsulfonylmethyl]pyridine.

Molecular Properties

Compound Name2-methoxy-4-methyl-5-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylsulfonylmethyl]pyridine
PubChem CID167988289
Molecular FormulaC12H14F3N5O3S
Molecular Weight365.34 g/mol
Exact Mass365.08
IUPAC Name2-methoxy-4-methyl-5-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylsulfonylmethyl]pyridine
SMILESCOc1cc(C)c(CS(=O)(=O)Cc2nnn(CC(F)(F)F)n2)cn1
InChIInChI=1S/C12H14F3N5O3S/c1-8-3-11(23-2)16-4-9(8)5-24(21,22)6-10-17-19-20(18-10)7-12(13,14)15/h3-4H,5-7H2,1-2H3
InChIKeyVDMBSECKMHHNKG-UHFFFAOYSA-N
XLogP1.06
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methyl-5-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylsulfonylmethyl]pyridine?
The IUPAC name of 2-methoxy-4-methyl-5-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylsulfonylmethyl]pyridine (CID 167988289) is 2-methoxy-4-methyl-5-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylsulfonylmethyl]pyridine.
What is the SMILES notation for 2-methoxy-4-methyl-5-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylsulfonylmethyl]pyridine?
The canonical SMILES for 2-methoxy-4-methyl-5-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylsulfonylmethyl]pyridine is COc1cc(C)c(CS(=O)(=O)Cc2nnn(CC(F)(F)F)n2)cn1.
What is the InChIKey of 2-methoxy-4-methyl-5-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylsulfonylmethyl]pyridine?
The InChIKey is VDMBSECKMHHNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O3S/c1-8-3-11(23-2)16-4-9(8)5-24(21,22)6-10-17-19-20(18-10)7-12(13,14)15/h3-4H,5-7H2,1-2H3.
What are the key properties of 2-methoxy-4-methyl-5-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylsulfonylmethyl]pyridine?
2-methoxy-4-methyl-5-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylsulfonylmethyl]pyridine has a molecular weight of 365.34 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methyl-5-[[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]methylsulfonylmethyl]pyridine is sourced from PubChem (CID 167988289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).