2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide

C16H18N6S — CID 82565773

IUPAC2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide
SMILESCN(C)CCc1nc2c(C(N)=S)ccc(-c3ccncc3)n2n1
InChIInChI=1S/C16H18N6S/c1-21(2)10-7-14-19-16-12(15(17)23)3-4-13(22(16)20-14)11-5-8-18-9-6-11/h3-6,8-9H,7,10H2,1-2H3,(H2,17,23)
InChIKeyHUXBWUSNMMJKPC-UHFFFAOYSA-N
MW326.43 g/mol
LogP1.53
Rot. Bonds5

About 2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide

2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide (PubChem CID 82565773) has the molecular formula C16H18N6S and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide
PubChem CID82565773
Molecular FormulaC16H18N6S
Molecular Weight326.43 g/mol
Exact Mass326.13
IUPAC Name2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide
SMILESCN(C)CCc1nc2c(C(N)=S)ccc(-c3ccncc3)n2n1
InChIInChI=1S/C16H18N6S/c1-21(2)10-7-14-19-16-12(15(17)23)3-4-13(22(16)20-14)11-5-8-18-9-6-11/h3-6,8-9H,7,10H2,1-2H3,(H2,17,23)
InChIKeyHUXBWUSNMMJKPC-UHFFFAOYSA-N
XLogP1.53
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide (CID 82565773) is 2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide is CN(C)CCc1nc2c(C(N)=S)ccc(-c3ccncc3)n2n1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide?
The InChIKey is HUXBWUSNMMJKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6S/c1-21(2)10-7-14-19-16-12(15(17)23)3-4-13(22(16)20-14)11-5-8-18-9-6-11/h3-6,8-9H,7,10H2,1-2H3,(H2,17,23).
What are the key properties of 2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide?
2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide has a molecular weight of 326.43 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide is sourced from PubChem (CID 82565773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).