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

C7H10F3N5S — CID 103371396

IUPAC3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanimidamide
SMILES[H]/N=C(\N)C(CSc1nncn1C)C(F)(F)F
InChIInChI=1S/C7H10F3N5S/c1-15-3-13-14-6(15)16-2-4(5(11)12)7(8,9)10/h3-4H,2H2,1H3,(H3,11,12)
InChIKeyDFTNMRZZKTYYMU-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.02
Rot. Bonds4

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

3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanimidamide (PubChem CID 103371396) has the molecular formula C7H10F3N5S and a molecular weight of 253.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanimidamide
PubChem CID103371396
Molecular FormulaC7H10F3N5S
Molecular Weight253.25 g/mol
Exact Mass253.06
IUPAC Name3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanimidamide
SMILES[H]/N=C(\N)C(CSc1nncn1C)C(F)(F)F
InChIInChI=1S/C7H10F3N5S/c1-15-3-13-14-6(15)16-2-4(5(11)12)7(8,9)10/h3-4H,2H2,1H3,(H3,11,12)
InChIKeyDFTNMRZZKTYYMU-UHFFFAOYSA-N
XLogP1.02
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.02
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 3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanimidamide (CID 103371396) is 3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanimidamide is [H]/N=C(\N)C(CSc1nncn1C)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanimidamide?
The InChIKey is DFTNMRZZKTYYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N5S/c1-15-3-13-14-6(15)16-2-4(5(11)12)7(8,9)10/h3-4H,2H2,1H3,(H3,11,12).
What are the key properties of 3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanimidamide?
3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanimidamide has a molecular weight of 253.25 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanimidamide is sourced from PubChem (CID 103371396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).