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

C7H13N5S — CID 43175414

IUPAC2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide
SMILES[H]/N=C(\N)C(C)CSc1nncn1C
InChIInChI=1S/C7H13N5S/c1-5(6(8)9)3-13-7-11-10-4-12(7)2/h4-5H,3H2,1-2H3,(H3,8,9)
InChIKeyDSAYUSOUCQHAFG-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.48
Rot. Bonds4

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

2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide (PubChem CID 43175414) has the molecular formula C7H13N5S and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide.

Molecular Properties

Compound Name2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide
PubChem CID43175414
Molecular FormulaC7H13N5S
Molecular Weight199.28 g/mol
Exact Mass199.09
IUPAC Name2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide
SMILES[H]/N=C(\N)C(C)CSc1nncn1C
InChIInChI=1S/C7H13N5S/c1-5(6(8)9)3-13-7-11-10-4-12(7)2/h4-5H,3H2,1-2H3,(H3,8,9)
InChIKeyDSAYUSOUCQHAFG-UHFFFAOYSA-N
XLogP0.48
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 ≤ 50.48
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 2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide?
The IUPAC name of 2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide (CID 43175414) is 2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide.
What is the SMILES notation for 2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide?
The canonical SMILES for 2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide is [H]/N=C(\N)C(C)CSc1nncn1C.
What is the InChIKey of 2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide?
The InChIKey is DSAYUSOUCQHAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5S/c1-5(6(8)9)3-13-7-11-10-4-12(7)2/h4-5H,3H2,1-2H3,(H3,8,9).
What are the key properties of 2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide?
2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide has a molecular weight of 199.28 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide is sourced from PubChem (CID 43175414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).