3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide

C7H13N5S — CID 63539459

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide
SMILES[H]/N=C(\N)CCSc1nnc(C)n1C
InChIInChI=1S/C7H13N5S/c1-5-10-11-7(12(5)2)13-4-3-6(8)9/h3-4H2,1-2H3,(H3,8,9)
InChIKeyUXVWOPPYAPRRJS-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.54
Rot. Bonds4

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

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide (PubChem CID 63539459) has the molecular formula C7H13N5S and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide
PubChem CID63539459
Molecular FormulaC7H13N5S
Molecular Weight199.28 g/mol
Exact Mass199.09
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide
SMILES[H]/N=C(\N)CCSc1nnc(C)n1C
InChIInChI=1S/C7H13N5S/c1-5-10-11-7(12(5)2)13-4-3-6(8)9/h3-4H2,1-2H3,(H3,8,9)
InChIKeyUXVWOPPYAPRRJS-UHFFFAOYSA-N
XLogP0.54
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.54
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide (CID 63539459) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide is [H]/N=C(\N)CCSc1nnc(C)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide?
The InChIKey is UXVWOPPYAPRRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5S/c1-5-10-11-7(12(5)2)13-4-3-6(8)9/h3-4H2,1-2H3,(H3,8,9).
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide has a molecular weight of 199.28 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide is sourced from PubChem (CID 63539459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).