N-[(5-chlorothiophen-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine

C13H13ClN4S2 — CID 62848433

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine
SMILESClc1ccc(CNCCSc2nnc3ccccn23)s1
InChIInChI=1S/C13H13ClN4S2/c14-11-5-4-10(20-11)9-15-6-8-19-13-17-16-12-3-1-2-7-18(12)13/h1-5,7,15H,6,8-9H2
InChIKeyAABPNWGXTCJJDU-UHFFFAOYSA-N
MW324.86 g/mol
LogP3.33
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine

N-[(5-chlorothiophen-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (PubChem CID 62848433) has the molecular formula C13H13ClN4S2 and a molecular weight of 324.86 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine
PubChem CID62848433
Molecular FormulaC13H13ClN4S2
Molecular Weight324.86 g/mol
Exact Mass324.03
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine
SMILESClc1ccc(CNCCSc2nnc3ccccn23)s1
InChIInChI=1S/C13H13ClN4S2/c14-11-5-4-10(20-11)9-15-6-8-19-13-17-16-12-3-1-2-7-18(12)13/h1-5,7,15H,6,8-9H2
InChIKeyAABPNWGXTCJJDU-UHFFFAOYSA-N
XLogP3.33
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.86
LogP ≤ 53.33
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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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine
CID 60697538
3-[2-(chloromethyl)prop-2-enylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 103066297
N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-oxazol-2-ylsulfanyl)ethanamine
CID 106925799
4-fluoro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline
CID 62850910
N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]oxan-4-amine
CID 63098498
N-propan-2-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-amine
CID 62848594
N-(2-phenylsulfanylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7628096
N-[(5-chlorothiophen-2-yl)methyl]-2-ethylsulfanylethanamine
CID 62576712
3-(2-azidoethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 55209832
methyl 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 15627151
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine
CID 55092599
2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)prop-2-ene-1-thiol
CID 103074186

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (CID 62848433) is N-[(5-chlorothiophen-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine is Clc1ccc(CNCCSc2nnc3ccccn23)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine?
The InChIKey is AABPNWGXTCJJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4S2/c14-11-5-4-10(20-11)9-15-6-8-19-13-17-16-12-3-1-2-7-18(12)13/h1-5,7,15H,6,8-9H2.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine?
N-[(5-chlorothiophen-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine has a molecular weight of 324.86 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine is sourced from PubChem (CID 62848433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).