2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide

C12H15N5OS — CID 2587008

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C12H15N5OS/c1-4-5-13-10(18)7-19-12-15-11-14-8(2)6-9(3)17(11)16-12/h4,6H,1,5,7H2,2-3H3,(H,13,18)
InChIKeyTZBGGIKMSCJOAM-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.14
Rot. Bonds5

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide (PubChem CID 2587008) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
PubChem CID2587008
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C12H15N5OS/c1-4-5-13-10(18)7-19-12-15-11-14-8(2)6-9(3)17(11)16-12/h4,6H,1,5,7H2,2-3H3,(H,13,18)
InChIKeyTZBGGIKMSCJOAM-UHFFFAOYSA-N
XLogP1.14
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide (CID 2587008) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is TZBGGIKMSCJOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-4-5-13-10(18)7-19-12-15-11-14-8(2)6-9(3)17(11)16-12/h4,6H,1,5,7H2,2-3H3,(H,13,18).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 277.35 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 2587008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).