5-[2-(1,1-dioxothian-4-yl)pyrazol-3-yl]-7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C19H19N7O2S — CID 155515661

IUPAC5-[2-(1,1-dioxothian-4-yl)pyrazol-3-yl]-7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3cccnc3)cc(-c3ccnn3C3CCS(=O)(=O)CC3)c12
InChIInChI=1S/C19H19N7O2S/c20-19-18-15(10-17(26(18)24-12-22-19)13-2-1-6-21-11-13)16-3-7-23-25(16)14-4-8-29(27,28)9-5-14/h1-3,6-7,10-12,14H,4-5,8-9H2,(H2,20,22,24)
InChIKeyQGMMKUASYUGHIP-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.99
Rot. Bonds3

About 5-[2-(1,1-dioxothian-4-yl)pyrazol-3-yl]-7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[2-(1,1-dioxothian-4-yl)pyrazol-3-yl]-7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 155515661) has the molecular formula C19H19N7O2S and a molecular weight of 409.48 g/mol. Its IUPAC name is 5-[2-(1,1-dioxothian-4-yl)pyrazol-3-yl]-7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[2-(1,1-dioxothian-4-yl)pyrazol-3-yl]-7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID155515661
Molecular FormulaC19H19N7O2S
Molecular Weight409.48 g/mol
Exact Mass409.13
IUPAC Name5-[2-(1,1-dioxothian-4-yl)pyrazol-3-yl]-7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3cccnc3)cc(-c3ccnn3C3CCS(=O)(=O)CC3)c12
InChIInChI=1S/C19H19N7O2S/c20-19-18-15(10-17(26(18)24-12-22-19)13-2-1-6-21-11-13)16-3-7-23-25(16)14-4-8-29(27,28)9-5-14/h1-3,6-7,10-12,14H,4-5,8-9H2,(H2,20,22,24)
InChIKeyQGMMKUASYUGHIP-UHFFFAOYSA-N
XLogP1.99
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,1-dioxothian-4-yl)pyrazol-3-yl]-7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[2-(1,1-dioxothian-4-yl)pyrazol-3-yl]-7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 155515661) is 5-[2-(1,1-dioxothian-4-yl)pyrazol-3-yl]-7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[2-(1,1-dioxothian-4-yl)pyrazol-3-yl]-7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[2-(1,1-dioxothian-4-yl)pyrazol-3-yl]-7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is Nc1ncnn2c(-c3cccnc3)cc(-c3ccnn3C3CCS(=O)(=O)CC3)c12.
What is the InChIKey of 5-[2-(1,1-dioxothian-4-yl)pyrazol-3-yl]-7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is QGMMKUASYUGHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2S/c20-19-18-15(10-17(26(18)24-12-22-19)13-2-1-6-21-11-13)16-3-7-23-25(16)14-4-8-29(27,28)9-5-14/h1-3,6-7,10-12,14H,4-5,8-9H2,(H2,20,22,24).
What are the key properties of 5-[2-(1,1-dioxothian-4-yl)pyrazol-3-yl]-7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[2-(1,1-dioxothian-4-yl)pyrazol-3-yl]-7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 409.48 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,1-dioxothian-4-yl)pyrazol-3-yl]-7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 155515661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).