N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]oxan-4-amine

C13H18N4OS — CID 63098498

IUPACN-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]oxan-4-amine
SMILESc1ccn2c(SCCNC3CCOCC3)nnc2c1
InChIInChI=1S/C13H18N4OS/c1-2-7-17-12(3-1)15-16-13(17)19-10-6-14-11-4-8-18-9-5-11/h1-3,7,11,14H,4-6,8-10H2
InChIKeyJWFQDCNQQDDVLF-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.59
Rot. Bonds5

About N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]oxan-4-amine

N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]oxan-4-amine (PubChem CID 63098498) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]oxan-4-amine.

Molecular Properties

Compound NameN-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]oxan-4-amine
PubChem CID63098498
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC NameN-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]oxan-4-amine
SMILESc1ccn2c(SCCNC3CCOCC3)nnc2c1
InChIInChI=1S/C13H18N4OS/c1-2-7-17-12(3-1)15-16-13(17)19-10-6-14-11-4-8-18-9-5-11/h1-3,7,11,14H,4-6,8-10H2
InChIKeyJWFQDCNQQDDVLF-UHFFFAOYSA-N
XLogP1.59
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]oxan-4-amine?
The IUPAC name of N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]oxan-4-amine (CID 63098498) is N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]oxan-4-amine.
What is the SMILES notation for N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]oxan-4-amine?
The canonical SMILES for N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]oxan-4-amine is c1ccn2c(SCCNC3CCOCC3)nnc2c1.
What is the InChIKey of N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]oxan-4-amine?
The InChIKey is JWFQDCNQQDDVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-2-7-17-12(3-1)15-16-13(17)19-10-6-14-11-4-8-18-9-5-11/h1-3,7,11,14H,4-6,8-10H2.
What are the key properties of N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]oxan-4-amine?
N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]oxan-4-amine has a molecular weight of 278.38 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]oxan-4-amine is sourced from PubChem (CID 63098498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).