2-[[5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;hydrochloride

C16H17ClN4OS — CID 68981543

IUPAC2-[[5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;hydrochloride
SMILESCOc1cc(C)ccc1-c1nc(SCc2ccccn2)n[nH]1.Cl
InChIInChI=1S/C16H16N4OS.ClH/c1-11-6-7-13(14(9-11)21-2)15-18-16(20-19-15)22-10-12-5-3-4-8-17-12;/h3-9H,10H2,1-2H3,(H,18,19,20);1H
InChIKeyZNTMHXYQUHLJKL-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.90
Rot. Bonds5

About 2-[[5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;hydrochloride

2-[[5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;hydrochloride (PubChem CID 68981543) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is 2-[[5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;hydrochloride.

Molecular Properties

Compound Name2-[[5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;hydrochloride
PubChem CID68981543
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC Name2-[[5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;hydrochloride
SMILESCOc1cc(C)ccc1-c1nc(SCc2ccccn2)n[nH]1.Cl
InChIInChI=1S/C16H16N4OS.ClH/c1-11-6-7-13(14(9-11)21-2)15-18-16(20-19-15)22-10-12-5-3-4-8-17-12;/h3-9H,10H2,1-2H3,(H,18,19,20);1H
InChIKeyZNTMHXYQUHLJKL-UHFFFAOYSA-N
XLogP3.90
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;hydrochloride?
The IUPAC name of 2-[[5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;hydrochloride (CID 68981543) is 2-[[5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;hydrochloride.
What is the SMILES notation for 2-[[5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;hydrochloride?
The canonical SMILES for 2-[[5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;hydrochloride is COc1cc(C)ccc1-c1nc(SCc2ccccn2)n[nH]1.Cl.
What is the InChIKey of 2-[[5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;hydrochloride?
The InChIKey is ZNTMHXYQUHLJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS.ClH/c1-11-6-7-13(14(9-11)21-2)15-18-16(20-19-15)22-10-12-5-3-4-8-17-12;/h3-9H,10H2,1-2H3,(H,18,19,20);1H.
What are the key properties of 2-[[5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;hydrochloride?
2-[[5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;hydrochloride has a molecular weight of 348.86 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;hydrochloride is sourced from PubChem (CID 68981543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).