3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]carbamate

C18H17N7O2S — CID 122276911

IUPAC3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]carbamate
SMILESO=C(NCc1nccnc1-c1ccsc1)OCCCc1cnc2ncnn2c1
InChIInChI=1S/C18H17N7O2S/c26-18(22-9-15-16(20-5-4-19-15)14-3-7-28-11-14)27-6-1-2-13-8-21-17-23-12-24-25(17)10-13/h3-5,7-8,10-12H,1-2,6,9H2,(H,22,26)
InChIKeyPSWRETHTHASOLM-UHFFFAOYSA-N
MW395.45 g/mol
LogP2.50
Rot. Bonds7

About 3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]carbamate

3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]carbamate (PubChem CID 122276911) has the molecular formula C18H17N7O2S and a molecular weight of 395.45 g/mol. Its IUPAC name is 3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]carbamate.

Molecular Properties

Compound Name3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]carbamate
PubChem CID122276911
Molecular FormulaC18H17N7O2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]carbamate
SMILESO=C(NCc1nccnc1-c1ccsc1)OCCCc1cnc2ncnn2c1
InChIInChI=1S/C18H17N7O2S/c26-18(22-9-15-16(20-5-4-19-15)14-3-7-28-11-14)27-6-1-2-13-8-21-17-23-12-24-25(17)10-13/h3-5,7-8,10-12H,1-2,6,9H2,(H,22,26)
InChIKeyPSWRETHTHASOLM-UHFFFAOYSA-N
XLogP2.50
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]carbamate?
The IUPAC name of 3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]carbamate (CID 122276911) is 3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]carbamate.
What is the SMILES notation for 3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]carbamate?
The canonical SMILES for 3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]carbamate is O=C(NCc1nccnc1-c1ccsc1)OCCCc1cnc2ncnn2c1.
What is the InChIKey of 3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]carbamate?
The InChIKey is PSWRETHTHASOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2S/c26-18(22-9-15-16(20-5-4-19-15)14-3-7-28-11-14)27-6-1-2-13-8-21-17-23-12-24-25(17)10-13/h3-5,7-8,10-12H,1-2,6,9H2,(H,22,26).
What are the key properties of 3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]carbamate?
3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]carbamate has a molecular weight of 395.45 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]carbamate is sourced from PubChem (CID 122276911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).