3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide

C6H11N5S — CID 104603220

IUPAC3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide
SMILES[H]/N=C(\N)CCSc1ncnn1C
InChIInChI=1S/C6H11N5S/c1-11-6(9-4-10-11)12-3-2-5(7)8/h4H,2-3H2,1H3,(H3,7,8)
InChIKeyMWYQFEMAXOGJSP-UHFFFAOYSA-N
MW185.26 g/mol
LogP0.23
Rot. Bonds4

About 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide

3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide (PubChem CID 104603220) has the molecular formula C6H11N5S and a molecular weight of 185.26 g/mol. Its IUPAC name is 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide.

Molecular Properties

Compound Name3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide
PubChem CID104603220
Molecular FormulaC6H11N5S
Molecular Weight185.26 g/mol
Exact Mass185.07
IUPAC Name3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide
SMILES[H]/N=C(\N)CCSc1ncnn1C
InChIInChI=1S/C6H11N5S/c1-11-6(9-4-10-11)12-3-2-5(7)8/h4H,2-3H2,1H3,(H3,7,8)
InChIKeyMWYQFEMAXOGJSP-UHFFFAOYSA-N
XLogP0.23
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.26
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,3,3-Trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanimidamide
CID 103371396
3,3,3-Trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanimidamide
CID 103371475
3,3,3-trifluoro-N'-hydroxy-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanimidamide
CID 113808271
3-((4-Methyl-4h-1,2,4-triazol-3-yl)thio)propan-1-amine
CID 28374310
7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine
CID 9512263
4-(1-Methyltetrazol-5-yl)sulfanylbutanimidamide
CID 28404208
3-(1H-1,2,4-Triazol-5-ylthio)propanimidamide
CID 28404248
4-(1H-1,2,4-triazol-5-ylsulfanyl)butanimidamide
CID 28404250
4-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
CID 28408379
2-Methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide
CID 43175414
N'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide
CID 43187672
N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
CID 43187784

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide?
The IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide (CID 104603220) is 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide.
What is the SMILES notation for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide?
The canonical SMILES for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide is [H]/N=C(\N)CCSc1ncnn1C.
What is the InChIKey of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide?
The InChIKey is MWYQFEMAXOGJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5S/c1-11-6(9-4-10-11)12-3-2-5(7)8/h4H,2-3H2,1H3,(H3,7,8).
What are the key properties of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide?
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide has a molecular weight of 185.26 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide is sourced from PubChem (CID 104603220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).