2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanimidamide

C9H12F3N5OS — CID 103371445

IUPAC2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CSc1n[nH]c(=O)n1C1CC1)C(F)(F)F
InChIInChI=1S/C9H12F3N5OS/c10-9(11,12)5(6(13)14)3-19-8-16-15-7(18)17(8)4-1-2-4/h4-5H,1-3H2,(H3,13,14)(H,15,18)
InChIKeyLWYABQUQIFQYAB-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.11
Rot. Bonds5

About 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanimidamide

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanimidamide (PubChem CID 103371445) has the molecular formula C9H12F3N5OS and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanimidamide
PubChem CID103371445
Molecular FormulaC9H12F3N5OS
Molecular Weight295.29 g/mol
Exact Mass295.07
IUPAC Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CSc1n[nH]c(=O)n1C1CC1)C(F)(F)F
InChIInChI=1S/C9H12F3N5OS/c10-9(11,12)5(6(13)14)3-19-8-16-15-7(18)17(8)4-1-2-4/h4-5H,1-3H2,(H3,13,14)(H,15,18)
InChIKeyLWYABQUQIFQYAB-UHFFFAOYSA-N
XLogP1.11
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.11
H-Bond Donors ≤ 53
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-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanimidamide (CID 103371445) is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(CSc1n[nH]c(=O)n1C1CC1)C(F)(F)F.
What is the InChIKey of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is LWYABQUQIFQYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5OS/c10-9(11,12)5(6(13)14)3-19-8-16-15-7(18)17(8)4-1-2-4/h4-5H,1-3H2,(H3,13,14)(H,15,18).
What are the key properties of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanimidamide?
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 295.29 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103371445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).