2-[(4-methyl-1,4-diazepane-1,4-diium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

C13H21N5S+2 — CID 2372774

IUPAC2-[(4-methyl-1,4-diazepane-1,4-diium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESC[NH+]1CCC[NH+](Cn2nc3ccccn3c2=S)CC1
InChIInChI=1S/C13H19N5S/c1-15-6-4-7-16(10-9-15)11-18-13(19)17-8-3-2-5-12(17)14-18/h2-3,5,8H,4,6-7,9-11H2,1H3/p+2
InChIKeyPCAJGDKVSYHYQP-UHFFFAOYSA-P
MW279.41 g/mol
LogP-1.37
Rot. Bonds2

About 2-[(4-methyl-1,4-diazepane-1,4-diium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

2-[(4-methyl-1,4-diazepane-1,4-diium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 2372774) has the molecular formula C13H21N5S+2 and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-[(4-methyl-1,4-diazepane-1,4-diium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

Compound Name2-[(4-methyl-1,4-diazepane-1,4-diium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
PubChem CID2372774
Molecular FormulaC13H21N5S+2
Molecular Weight279.41 g/mol
Exact Mass279.15
IUPAC Name2-[(4-methyl-1,4-diazepane-1,4-diium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESC[NH+]1CCC[NH+](Cn2nc3ccccn3c2=S)CC1
InChIInChI=1S/C13H19N5S/c1-15-6-4-7-16(10-9-15)11-18-13(19)17-8-3-2-5-12(17)14-18/h2-3,5,8H,4,6-7,9-11H2,1H3/p+2
InChIKeyPCAJGDKVSYHYQP-UHFFFAOYSA-P
XLogP-1.37
TPSA31.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 9280406
2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 9319401
2-[(2-ethylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 42884793
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 92763186
4,5-dimethyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione
CID 7258138
4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 7479799
2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 43029562
N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide
CID 17479548
2-(cyclopentylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115746883
(1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol
CID 6590867
2-[[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 92863533
4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9193591

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,4-diazepane-1,4-diium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The IUPAC name of 2-[(4-methyl-1,4-diazepane-1,4-diium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 2372774) is 2-[(4-methyl-1,4-diazepane-1,4-diium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.
What is the SMILES notation for 2-[(4-methyl-1,4-diazepane-1,4-diium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The canonical SMILES for 2-[(4-methyl-1,4-diazepane-1,4-diium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is C[NH+]1CCC[NH+](Cn2nc3ccccn3c2=S)CC1.
What is the InChIKey of 2-[(4-methyl-1,4-diazepane-1,4-diium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The InChIKey is PCAJGDKVSYHYQP-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H19N5S/c1-15-6-4-7-16(10-9-15)11-18-13(19)17-8-3-2-5-12(17)14-18/h2-3,5,8H,4,6-7,9-11H2,1H3/p+2.
What are the key properties of 2-[(4-methyl-1,4-diazepane-1,4-diium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
2-[(4-methyl-1,4-diazepane-1,4-diium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 279.41 g/mol, XLogP of -1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,4-diazepane-1,4-diium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 2372774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).