6-propan-2-yl-5-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C16H16N6OS — CID 142324795

IUPAC6-propan-2-yl-5-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)c1c(-c2cnn(Cc3cccs3)c2)nc2nc[nH]n2c1=O
InChIInChI=1S/C16H16N6OS/c1-10(2)13-14(20-16-17-9-19-22(16)15(13)23)11-6-18-21(7-11)8-12-4-3-5-24-12/h3-7,9-10H,8H2,1-2H3,(H,17,19,20)
InChIKeyNQRJAVGDEWJSAU-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.51
Rot. Bonds4

About 6-propan-2-yl-5-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-propan-2-yl-5-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 142324795) has the molecular formula C16H16N6OS and a molecular weight of 340.41 g/mol. Its IUPAC name is 6-propan-2-yl-5-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-propan-2-yl-5-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID142324795
Molecular FormulaC16H16N6OS
Molecular Weight340.41 g/mol
Exact Mass340.11
IUPAC Name6-propan-2-yl-5-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)c1c(-c2cnn(Cc3cccs3)c2)nc2nc[nH]n2c1=O
InChIInChI=1S/C16H16N6OS/c1-10(2)13-14(20-16-17-9-19-22(16)15(13)23)11-6-18-21(7-11)8-12-4-3-5-24-12/h3-7,9-10H,8H2,1-2H3,(H,17,19,20)
InChIKeyNQRJAVGDEWJSAU-UHFFFAOYSA-N
XLogP2.51
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-5-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-propan-2-yl-5-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 142324795) is 6-propan-2-yl-5-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-propan-2-yl-5-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-propan-2-yl-5-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)c1c(-c2cnn(Cc3cccs3)c2)nc2nc[nH]n2c1=O.
What is the InChIKey of 6-propan-2-yl-5-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NQRJAVGDEWJSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6OS/c1-10(2)13-14(20-16-17-9-19-22(16)15(13)23)11-6-18-21(7-11)8-12-4-3-5-24-12/h3-7,9-10H,8H2,1-2H3,(H,17,19,20).
What are the key properties of 6-propan-2-yl-5-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-propan-2-yl-5-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 340.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-5-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 142324795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).