5-[(propan-2-ylamino)methyl]-2-(thiophen-2-ylmethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H18N6OS — CID 53208127

IUPAC5-[(propan-2-ylamino)methyl]-2-(thiophen-2-ylmethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)NCc1cc(=O)n2[nH]c(NCc3cccs3)nc2n1
InChIInChI=1S/C14H18N6OS/c1-9(2)15-7-10-6-12(21)20-14(17-10)18-13(19-20)16-8-11-4-3-5-22-11/h3-6,9,15H,7-8H2,1-2H3,(H2,16,17,18,19)
InChIKeyDEXLYDCIZAGBNU-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.59
Rot. Bonds6

About 5-[(propan-2-ylamino)methyl]-2-(thiophen-2-ylmethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(propan-2-ylamino)methyl]-2-(thiophen-2-ylmethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53208127) has the molecular formula C14H18N6OS and a molecular weight of 318.41 g/mol. Its IUPAC name is 5-[(propan-2-ylamino)methyl]-2-(thiophen-2-ylmethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(propan-2-ylamino)methyl]-2-(thiophen-2-ylmethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53208127
Molecular FormulaC14H18N6OS
Molecular Weight318.41 g/mol
Exact Mass318.13
IUPAC Name5-[(propan-2-ylamino)methyl]-2-(thiophen-2-ylmethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)NCc1cc(=O)n2[nH]c(NCc3cccs3)nc2n1
InChIInChI=1S/C14H18N6OS/c1-9(2)15-7-10-6-12(21)20-14(17-10)18-13(19-20)16-8-11-4-3-5-22-11/h3-6,9,15H,7-8H2,1-2H3,(H2,16,17,18,19)
InChIKeyDEXLYDCIZAGBNU-UHFFFAOYSA-N
XLogP1.59
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(propan-2-ylamino)methyl]-2-(thiophen-2-ylmethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(propan-2-ylamino)methyl]-2-(thiophen-2-ylmethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53208127) is 5-[(propan-2-ylamino)methyl]-2-(thiophen-2-ylmethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(propan-2-ylamino)methyl]-2-(thiophen-2-ylmethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(propan-2-ylamino)methyl]-2-(thiophen-2-ylmethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)NCc1cc(=O)n2[nH]c(NCc3cccs3)nc2n1.
What is the InChIKey of 5-[(propan-2-ylamino)methyl]-2-(thiophen-2-ylmethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is DEXLYDCIZAGBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6OS/c1-9(2)15-7-10-6-12(21)20-14(17-10)18-13(19-20)16-8-11-4-3-5-22-11/h3-6,9,15H,7-8H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 5-[(propan-2-ylamino)methyl]-2-(thiophen-2-ylmethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(propan-2-ylamino)methyl]-2-(thiophen-2-ylmethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 318.41 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(propan-2-ylamino)methyl]-2-(thiophen-2-ylmethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53208127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).