4-cyclopropyl-N-hydroxy-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide

C6H8N4O2S — CID 122236642

IUPAC4-cyclopropyl-N-hydroxy-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(NO)c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C6H8N4O2S/c11-5(9-12)4-7-8-6(13)10(4)3-1-2-3/h3,12H,1-2H2,(H,8,13)(H,9,11)
InChIKeyVGJYTEQDMNFZON-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.39
Rot. Bonds2

About 4-cyclopropyl-N-hydroxy-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide

4-cyclopropyl-N-hydroxy-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide (PubChem CID 122236642) has the molecular formula C6H8N4O2S and a molecular weight of 200.22 g/mol. Its IUPAC name is 4-cyclopropyl-N-hydroxy-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-N-hydroxy-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide
PubChem CID122236642
Molecular FormulaC6H8N4O2S
Molecular Weight200.22 g/mol
Exact Mass200.04
IUPAC Name4-cyclopropyl-N-hydroxy-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(NO)c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C6H8N4O2S/c11-5(9-12)4-7-8-6(13)10(4)3-1-2-3/h3,12H,1-2H2,(H,8,13)(H,9,11)
InChIKeyVGJYTEQDMNFZON-UHFFFAOYSA-N
XLogP0.39
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-hydroxy-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-cyclopropyl-N-hydroxy-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide (CID 122236642) is 4-cyclopropyl-N-hydroxy-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-cyclopropyl-N-hydroxy-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-cyclopropyl-N-hydroxy-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide is O=C(NO)c1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-N-hydroxy-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is VGJYTEQDMNFZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O2S/c11-5(9-12)4-7-8-6(13)10(4)3-1-2-3/h3,12H,1-2H2,(H,8,13)(H,9,11).
What are the key properties of 4-cyclopropyl-N-hydroxy-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide?
4-cyclopropyl-N-hydroxy-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 200.22 g/mol, XLogP of 0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-hydroxy-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 122236642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).