2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-benzoxazol-5-amine

C14H11N5OS — CID 79960380

IUPAC2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(CSc3nnc4ccccn34)nc2c1
InChIInChI=1S/C14H11N5OS/c15-9-4-5-11-10(7-9)16-13(20-11)8-21-14-18-17-12-3-1-2-6-19(12)14/h1-7H,8,15H2
InChIKeyOUGSRWDOBWUEEX-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.74
Rot. Bonds3

About 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-benzoxazol-5-amine

2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-benzoxazol-5-amine (PubChem CID 79960380) has the molecular formula C14H11N5OS and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-benzoxazol-5-amine
PubChem CID79960380
Molecular FormulaC14H11N5OS
Molecular Weight297.34 g/mol
Exact Mass297.07
IUPAC Name2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(CSc3nnc4ccccn34)nc2c1
InChIInChI=1S/C14H11N5OS/c15-9-4-5-11-10(7-9)16-13(20-11)8-21-14-18-17-12-3-1-2-6-19(12)14/h1-7H,8,15H2
InChIKeyOUGSRWDOBWUEEX-UHFFFAOYSA-N
XLogP2.74
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-benzoxazol-5-amine (CID 79960380) is 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-benzoxazol-5-amine is Nc1ccc2oc(CSc3nnc4ccccn34)nc2c1.
What is the InChIKey of 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-benzoxazol-5-amine?
The InChIKey is OUGSRWDOBWUEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5OS/c15-9-4-5-11-10(7-9)16-13(20-11)8-21-14-18-17-12-3-1-2-6-19(12)14/h1-7H,8,15H2.
What are the key properties of 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-benzoxazol-5-amine?
2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-benzoxazol-5-amine has a molecular weight of 297.34 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79960380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).