N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide

C7H13N5OS — CID 43187784

IUPACN'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
SMILESCn1cnnc1SCCC/C(N)=N/O
InChIInChI=1S/C7H13N5OS/c1-12-5-9-10-7(12)14-4-2-3-6(8)11-13/h5,13H,2-4H2,1H3,(H2,8,11)
InChIKeyXQXFSGUVGJJGDD-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.43
Rot. Bonds5

About N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide

N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide (PubChem CID 43187784) has the molecular formula C7H13N5OS and a molecular weight of 215.28 g/mol. Its IUPAC name is N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
PubChem CID43187784
Molecular FormulaC7H13N5OS
Molecular Weight215.28 g/mol
Exact Mass215.08
IUPAC NameN'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
SMILESCn1cnnc1SCCC/C(N)=N/O
InChIInChI=1S/C7H13N5OS/c1-12-5-9-10-7(12)14-4-2-3-6(8)11-13/h5,13H,2-4H2,1H3,(H2,8,11)
InChIKeyXQXFSGUVGJJGDD-UHFFFAOYSA-N
XLogP0.43
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
The IUPAC name of N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide (CID 43187784) is N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide.
What is the SMILES notation for N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
The canonical SMILES for N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide is Cn1cnnc1SCCC/C(N)=N/O.
What is the InChIKey of N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
The InChIKey is XQXFSGUVGJJGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5OS/c1-12-5-9-10-7(12)14-4-2-3-6(8)11-13/h5,13H,2-4H2,1H3,(H2,8,11).
What are the key properties of N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide has a molecular weight of 215.28 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide is sourced from PubChem (CID 43187784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).