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

C9H12N6OS — CID 2743422

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N'-hydroxyethanimidamide
SMILESCc1cc(C)n2nc(SCC(N)=NO)nc2n1
InChIInChI=1S/C9H12N6OS/c1-5-3-6(2)15-8(11-5)12-9(13-15)17-4-7(10)14-16/h3,16H,4H2,1-2H3,(H2,10,14)
InChIKeyBIYOGLXHGOKMQB-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.58
Rot. Bonds3

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N'-hydroxyethanimidamide (PubChem CID 2743422) has the molecular formula C9H12N6OS and a molecular weight of 252.30 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N'-hydroxyethanimidamide
PubChem CID2743422
Molecular FormulaC9H12N6OS
Molecular Weight252.30 g/mol
Exact Mass252.08
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N'-hydroxyethanimidamide
SMILESCc1cc(C)n2nc(SCC(N)=NO)nc2n1
InChIInChI=1S/C9H12N6OS/c1-5-3-6(2)15-8(11-5)12-9(13-15)17-4-7(10)14-16/h3,16H,4H2,1-2H3,(H2,10,14)
InChIKeyBIYOGLXHGOKMQB-UHFFFAOYSA-N
XLogP0.58
TPSA101.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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'-hydroxyethanimidamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N'-hydroxyethanimidamide (CID 2743422) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N'-hydroxyethanimidamide is Cc1cc(C)n2nc(SCC(N)=NO)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N'-hydroxyethanimidamide?
The InChIKey is BIYOGLXHGOKMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6OS/c1-5-3-6(2)15-8(11-5)12-9(13-15)17-4-7(10)14-16/h3,16H,4H2,1-2H3,(H2,10,14).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N'-hydroxyethanimidamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N'-hydroxyethanimidamide has a molecular weight of 252.30 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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'-hydroxyethanimidamide is sourced from PubChem (CID 2743422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).