3-[3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl]pyridine

C17H18N4OS — CID 71521236

IUPAC3-[3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl]pyridine
SMILESCC(C)Sc1nnc(COc2ccccc2)n1-c1cccnc1
InChIInChI=1S/C17H18N4OS/c1-13(2)23-17-20-19-16(12-22-15-8-4-3-5-9-15)21(17)14-7-6-10-18-11-14/h3-11,13H,12H2,1-2H3
InChIKeyNTVCFPSUWYORTO-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.74
Rot. Bonds6

About 3-[3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl]pyridine

3-[3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl]pyridine (PubChem CID 71521236) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 3-[3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl]pyridine
PubChem CID71521236
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name3-[3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl]pyridine
SMILESCC(C)Sc1nnc(COc2ccccc2)n1-c1cccnc1
InChIInChI=1S/C17H18N4OS/c1-13(2)23-17-20-19-16(12-22-15-8-4-3-5-9-15)21(17)14-7-6-10-18-11-14/h3-11,13H,12H2,1-2H3
InChIKeyNTVCFPSUWYORTO-UHFFFAOYSA-N
XLogP3.74
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl]pyridine?
The IUPAC name of 3-[3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl]pyridine (CID 71521236) is 3-[3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl]pyridine.
What is the SMILES notation for 3-[3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl]pyridine?
The canonical SMILES for 3-[3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl]pyridine is CC(C)Sc1nnc(COc2ccccc2)n1-c1cccnc1.
What is the InChIKey of 3-[3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl]pyridine?
The InChIKey is NTVCFPSUWYORTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-13(2)23-17-20-19-16(12-22-15-8-4-3-5-9-15)21(17)14-7-6-10-18-11-14/h3-11,13H,12H2,1-2H3.
What are the key properties of 3-[3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl]pyridine?
3-[3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl]pyridine has a molecular weight of 326.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl]pyridine is sourced from PubChem (CID 71521236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).