1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbohydrazide

C11H11N7O2S — CID 63579495

IUPAC1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCn2cnc3sccc3c2=O)nn1
InChIInChI=1S/C11H11N7O2S/c12-14-9(19)8-5-18(16-15-8)3-2-17-6-13-10-7(11(17)20)1-4-21-10/h1,4-6H,2-3,12H2,(H,14,19)
InChIKeyCDQDQXVPOUQVEB-UHFFFAOYSA-N
MW305.32 g/mol
LogP-0.65
Rot. Bonds4

About 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbohydrazide

1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbohydrazide (PubChem CID 63579495) has the molecular formula C11H11N7O2S and a molecular weight of 305.32 g/mol. Its IUPAC name is 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbohydrazide
PubChem CID63579495
Molecular FormulaC11H11N7O2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCn2cnc3sccc3c2=O)nn1
InChIInChI=1S/C11H11N7O2S/c12-14-9(19)8-5-18(16-15-8)3-2-17-6-13-10-7(11(17)20)1-4-21-10/h1,4-6H,2-3,12H2,(H,14,19)
InChIKeyCDQDQXVPOUQVEB-UHFFFAOYSA-N
XLogP-0.65
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbohydrazide (CID 63579495) is 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbohydrazide is NNC(=O)c1cn(CCn2cnc3sccc3c2=O)nn1.
What is the InChIKey of 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbohydrazide?
The InChIKey is CDQDQXVPOUQVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N7O2S/c12-14-9(19)8-5-18(16-15-8)3-2-17-6-13-10-7(11(17)20)1-4-21-10/h1,4-6H,2-3,12H2,(H,14,19).
What are the key properties of 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbohydrazide?
1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbohydrazide has a molecular weight of 305.32 g/mol, XLogP of -0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 63579495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).