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

C13H18N4S — CID 62872894

IUPACN-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine
SMILESCC(NC1CCCSC1)c1nnc2ccccn12
InChIInChI=1S/C13H18N4S/c1-10(14-11-5-4-8-18-9-11)13-16-15-12-6-2-3-7-17(12)13/h2-3,6-7,10-11,14H,4-5,8-9H2,1H3
InChIKeyDHLHEKHKMQERPL-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.28
Rot. Bonds3

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

N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine (PubChem CID 62872894) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine.

Molecular Properties

Compound NameN-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine
PubChem CID62872894
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC NameN-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine
SMILESCC(NC1CCCSC1)c1nnc2ccccn12
InChIInChI=1S/C13H18N4S/c1-10(14-11-5-4-8-18-9-11)13-16-15-12-6-2-3-7-17(12)13/h2-3,6-7,10-11,14H,4-5,8-9H2,1H3
InChIKeyDHLHEKHKMQERPL-UHFFFAOYSA-N
XLogP2.28
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine?
The IUPAC name of N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine (CID 62872894) is N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine.
What is the SMILES notation for N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine?
The canonical SMILES for N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine is CC(NC1CCCSC1)c1nnc2ccccn12.
What is the InChIKey of N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine?
The InChIKey is DHLHEKHKMQERPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-10(14-11-5-4-8-18-9-11)13-16-15-12-6-2-3-7-17(12)13/h2-3,6-7,10-11,14H,4-5,8-9H2,1H3.
What are the key properties of N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine?
N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine has a molecular weight of 262.38 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine is sourced from PubChem (CID 62872894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).