2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-methylbutanethioamide

C11H17N5OS — CID 64577720

IUPAC2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-methylbutanethioamide
SMILESCC(C)C(C(=O)N1CCn2cnnc2C1)C(N)=S
InChIInChI=1S/C11H17N5OS/c1-7(2)9(10(12)18)11(17)15-3-4-16-6-13-14-8(16)5-15/h6-7,9H,3-5H2,1-2H3,(H2,12,18)
InChIKeyDUKDFNYHPJDPEN-UHFFFAOYSA-N
MW267.36 g/mol
LogP0.18
Rot. Bonds3

About 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-methylbutanethioamide

2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-methylbutanethioamide (PubChem CID 64577720) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-methylbutanethioamide.

Molecular Properties

Compound Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-methylbutanethioamide
PubChem CID64577720
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-methylbutanethioamide
SMILESCC(C)C(C(=O)N1CCn2cnnc2C1)C(N)=S
InChIInChI=1S/C11H17N5OS/c1-7(2)9(10(12)18)11(17)15-3-4-16-6-13-14-8(16)5-15/h6-7,9H,3-5H2,1-2H3,(H2,12,18)
InChIKeyDUKDFNYHPJDPEN-UHFFFAOYSA-N
XLogP0.18
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-methylbutanethioamide?
The IUPAC name of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-methylbutanethioamide (CID 64577720) is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-methylbutanethioamide.
What is the SMILES notation for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-methylbutanethioamide?
The canonical SMILES for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-methylbutanethioamide is CC(C)C(C(=O)N1CCn2cnnc2C1)C(N)=S.
What is the InChIKey of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-methylbutanethioamide?
The InChIKey is DUKDFNYHPJDPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-7(2)9(10(12)18)11(17)15-3-4-16-6-13-14-8(16)5-15/h6-7,9H,3-5H2,1-2H3,(H2,12,18).
What are the key properties of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-methylbutanethioamide?
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-methylbutanethioamide has a molecular weight of 267.36 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-methylbutanethioamide is sourced from PubChem (CID 64577720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).