N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide

C12H16N6S — CID 111031690

IUPACN'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide
SMILESN/C(=N\Cc1nnc2ccccn12)N1CCSCC1
InChIInChI=1S/C12H16N6S/c13-12(17-5-7-19-8-6-17)14-9-11-16-15-10-3-1-2-4-18(10)11/h1-4H,5-9H2,(H2,13,14)
InChIKeyKGBDVFJPMYENBL-UHFFFAOYSA-N
MW276.37 g/mol
LogP0.59
Rot. Bonds2

About N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide

N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide (PubChem CID 111031690) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide
PubChem CID111031690
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC NameN'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide
SMILESN/C(=N\Cc1nnc2ccccn12)N1CCSCC1
InChIInChI=1S/C12H16N6S/c13-12(17-5-7-19-8-6-17)14-9-11-16-15-10-3-1-2-4-18(10)11/h1-4H,5-9H2,(H2,13,14)
InChIKeyKGBDVFJPMYENBL-UHFFFAOYSA-N
XLogP0.59
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111803023
N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine-4-carboximidamide;hydroiodide
CID 111031625
3-methyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide
CID 111031676
N'-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide
CID 120973193
N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 111066056
N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111817688
4-(1,3-thiazol-2-yl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111033939
1-propyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111031628
N'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 119117813
tert-butyl 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111033920
N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 119120285
N'-[(6-methyl-2-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111062706

Frequently Asked Questions

What is the IUPAC name of N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide?
The IUPAC name of N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide (CID 111031690) is N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide is N/C(=N\Cc1nnc2ccccn12)N1CCSCC1.
What is the InChIKey of N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide?
The InChIKey is KGBDVFJPMYENBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/c13-12(17-5-7-19-8-6-17)14-9-11-16-15-10-3-1-2-4-18(10)11/h1-4H,5-9H2,(H2,13,14).
What are the key properties of N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide?
N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide has a molecular weight of 276.37 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111031690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).