3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide

C7H13N5OS — CID 76999861

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide
SMILESCc1nnc(SCCC(N)=NO)n1C
InChIInChI=1S/C7H13N5OS/c1-5-9-10-7(12(5)2)14-4-3-6(8)11-13/h13H,3-4H2,1-2H3,(H2,8,11)
InChIKeyLADDPZKGOJMART-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.35
Rot. Bonds4

About 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide (PubChem CID 76999861) has the molecular formula C7H13N5OS and a molecular weight of 215.28 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide
PubChem CID76999861
Molecular FormulaC7H13N5OS
Molecular Weight215.28 g/mol
Exact Mass215.08
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide
SMILESCc1nnc(SCCC(N)=NO)n1C
InChIInChI=1S/C7H13N5OS/c1-5-9-10-7(12(5)2)14-4-3-6(8)11-13/h13H,3-4H2,1-2H3,(H2,8,11)
InChIKeyLADDPZKGOJMART-UHFFFAOYSA-N
XLogP0.35
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide (CID 76999861) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide is Cc1nnc(SCCC(N)=NO)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide?
The InChIKey is LADDPZKGOJMART-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5OS/c1-5-9-10-7(12(5)2)14-4-3-6(8)11-13/h13H,3-4H2,1-2H3,(H2,8,11).
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide has a molecular weight of 215.28 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide is sourced from PubChem (CID 76999861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).