5-ethoxy-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine

C15H15N5OS — CID 71859881

IUPAC5-ethoxy-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
SMILESCCOc1ccc(CSc2n[nH]c(-c3ccccn3)n2)nc1
InChIInChI=1S/C15H15N5OS/c1-2-21-12-7-6-11(17-9-12)10-22-15-18-14(19-20-15)13-5-3-4-8-16-13/h3-9H,2,10H2,1H3,(H,18,19,20)
InChIKeyNIOWRGRQLBYSEP-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.95
Rot. Bonds6

About 5-ethoxy-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine

5-ethoxy-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine (PubChem CID 71859881) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is 5-ethoxy-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine.

Molecular Properties

Compound Name5-ethoxy-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
PubChem CID71859881
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC Name5-ethoxy-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
SMILESCCOc1ccc(CSc2n[nH]c(-c3ccccn3)n2)nc1
InChIInChI=1S/C15H15N5OS/c1-2-21-12-7-6-11(17-9-12)10-22-15-18-14(19-20-15)13-5-3-4-8-16-13/h3-9H,2,10H2,1H3,(H,18,19,20)
InChIKeyNIOWRGRQLBYSEP-UHFFFAOYSA-N
XLogP2.95
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The IUPAC name of 5-ethoxy-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine (CID 71859881) is 5-ethoxy-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine.
What is the SMILES notation for 5-ethoxy-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The canonical SMILES for 5-ethoxy-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine is CCOc1ccc(CSc2n[nH]c(-c3ccccn3)n2)nc1.
What is the InChIKey of 5-ethoxy-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The InChIKey is NIOWRGRQLBYSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-2-21-12-7-6-11(17-9-12)10-22-15-18-14(19-20-15)13-5-3-4-8-16-13/h3-9H,2,10H2,1H3,(H,18,19,20).
What are the key properties of 5-ethoxy-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
5-ethoxy-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine has a molecular weight of 313.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine is sourced from PubChem (CID 71859881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).