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

C13H11N5S — CID 1473663

IUPAC2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylsulfanyl]pyridine
SMILESc1ccc(SCc2nc(-c3ccncc3)n[nH]2)nc1
InChIInChI=1S/C13H11N5S/c1-2-6-15-12(3-1)19-9-11-16-13(18-17-11)10-4-7-14-8-5-10/h1-8H,9H2,(H,16,17,18)
InChIKeyZNLDHXUXOGUGHS-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.55
Rot. Bonds4

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

2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylsulfanyl]pyridine (PubChem CID 1473663) has the molecular formula C13H11N5S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylsulfanyl]pyridine.

Molecular Properties

Compound Name2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylsulfanyl]pyridine
PubChem CID1473663
Molecular FormulaC13H11N5S
Molecular Weight269.33 g/mol
Exact Mass269.07
IUPAC Name2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylsulfanyl]pyridine
SMILESc1ccc(SCc2nc(-c3ccncc3)n[nH]2)nc1
InChIInChI=1S/C13H11N5S/c1-2-6-15-12(3-1)19-9-11-16-13(18-17-11)10-4-7-14-8-5-10/h1-8H,9H2,(H,16,17,18)
InChIKeyZNLDHXUXOGUGHS-UHFFFAOYSA-N
XLogP2.55
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylsulfanyl]pyridine?
The IUPAC name of 2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylsulfanyl]pyridine (CID 1473663) is 2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylsulfanyl]pyridine.
What is the SMILES notation for 2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylsulfanyl]pyridine?
The canonical SMILES for 2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylsulfanyl]pyridine is c1ccc(SCc2nc(-c3ccncc3)n[nH]2)nc1.
What is the InChIKey of 2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylsulfanyl]pyridine?
The InChIKey is ZNLDHXUXOGUGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5S/c1-2-6-15-12(3-1)19-9-11-16-13(18-17-11)10-4-7-14-8-5-10/h1-8H,9H2,(H,16,17,18).
What are the key properties of 2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylsulfanyl]pyridine?
2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylsulfanyl]pyridine has a molecular weight of 269.33 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylsulfanyl]pyridine is sourced from PubChem (CID 1473663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).