2-benzylsulfanyl-5-(triazol-1-yl)pyridine;ethane

C16H18N4S — CID 171804943

IUPAC2-benzylsulfanyl-5-(triazol-1-yl)pyridine;ethane
SMILESCC.c1ccc(CSc2ccc(-n3ccnn3)cn2)cc1
InChIInChI=1S/C14H12N4S.C2H6/c1-2-4-12(5-3-1)11-19-14-7-6-13(10-15-14)18-9-8-16-17-18;1-2/h1-10H,11H2;1-2H3
InChIKeyPNKZPXHSRLSPIT-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.98
Rot. Bonds4

About 2-benzylsulfanyl-5-(triazol-1-yl)pyridine;ethane

2-benzylsulfanyl-5-(triazol-1-yl)pyridine;ethane (PubChem CID 171804943) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(triazol-1-yl)pyridine;ethane.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(triazol-1-yl)pyridine;ethane
PubChem CID171804943
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name2-benzylsulfanyl-5-(triazol-1-yl)pyridine;ethane
SMILESCC.c1ccc(CSc2ccc(-n3ccnn3)cn2)cc1
InChIInChI=1S/C14H12N4S.C2H6/c1-2-4-12(5-3-1)11-19-14-7-6-13(10-15-14)18-9-8-16-17-18;1-2/h1-10H,11H2;1-2H3
InChIKeyPNKZPXHSRLSPIT-UHFFFAOYSA-N
XLogP3.98
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-(triazol-1-yl)pyridine
CID 58128556
2-(6-benzylsulfanyl-3-pyridinyl)ethanol
CID 102546728
(1S)-1-(6-benzylsulfanyl-3-pyridinyl)propan-1-amine
CID 124502892
1-(6-benzylsulfanyl-3-pyridinyl)propan-2-amine
CID 80651207
N-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 80640209
2-benzylsulfanyl-5-methylpyridin-4-amine
CID 83269253
(6-benzylsulfanyl-3-pyridinyl)-phenylmethanone
CID 102546721
1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
CID 7593932
2-benzylsulfanyl-5-(3-propan-2-ylphenyl)pyridine
CID 59192525
4-benzylsulfanyl-1-methylimidazole
CID 19810957
2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine
CID 160822537
3-benzylsulfanyl-6-(2-methylimidazol-1-yl)pyridazine
CID 121031375

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(triazol-1-yl)pyridine;ethane?
The IUPAC name of 2-benzylsulfanyl-5-(triazol-1-yl)pyridine;ethane (CID 171804943) is 2-benzylsulfanyl-5-(triazol-1-yl)pyridine;ethane.
What is the SMILES notation for 2-benzylsulfanyl-5-(triazol-1-yl)pyridine;ethane?
The canonical SMILES for 2-benzylsulfanyl-5-(triazol-1-yl)pyridine;ethane is CC.c1ccc(CSc2ccc(-n3ccnn3)cn2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-(triazol-1-yl)pyridine;ethane?
The InChIKey is PNKZPXHSRLSPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S.C2H6/c1-2-4-12(5-3-1)11-19-14-7-6-13(10-15-14)18-9-8-16-17-18;1-2/h1-10H,11H2;1-2H3.
What are the key properties of 2-benzylsulfanyl-5-(triazol-1-yl)pyridine;ethane?
2-benzylsulfanyl-5-(triazol-1-yl)pyridine;ethane has a molecular weight of 298.42 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(triazol-1-yl)pyridine;ethane is sourced from PubChem (CID 171804943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).