5-cyclopropyl-1-(1,1,1-trifluoropropan-2-yl)triazole-4-carbothioamide

C9H11F3N4S — CID 165443733

IUPAC5-cyclopropyl-1-(1,1,1-trifluoropropan-2-yl)triazole-4-carbothioamide
SMILESCC(n1nnc(C(N)=S)c1C1CC1)C(F)(F)F
InChIInChI=1S/C9H11F3N4S/c1-4(9(10,11)12)16-7(5-2-3-5)6(8(13)17)14-15-16/h4-5H,2-3H2,1H3,(H2,13,17)
InChIKeyJVFYJNKIKNETMK-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.91
Rot. Bonds3

About 5-cyclopropyl-1-(1,1,1-trifluoropropan-2-yl)triazole-4-carbothioamide

5-cyclopropyl-1-(1,1,1-trifluoropropan-2-yl)triazole-4-carbothioamide (PubChem CID 165443733) has the molecular formula C9H11F3N4S and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-cyclopropyl-1-(1,1,1-trifluoropropan-2-yl)triazole-4-carbothioamide.

Molecular Properties

Compound Name5-cyclopropyl-1-(1,1,1-trifluoropropan-2-yl)triazole-4-carbothioamide
PubChem CID165443733
Molecular FormulaC9H11F3N4S
Molecular Weight264.28 g/mol
Exact Mass264.07
IUPAC Name5-cyclopropyl-1-(1,1,1-trifluoropropan-2-yl)triazole-4-carbothioamide
SMILESCC(n1nnc(C(N)=S)c1C1CC1)C(F)(F)F
InChIInChI=1S/C9H11F3N4S/c1-4(9(10,11)12)16-7(5-2-3-5)6(8(13)17)14-15-16/h4-5H,2-3H2,1H3,(H2,13,17)
InChIKeyJVFYJNKIKNETMK-UHFFFAOYSA-N
XLogP1.91
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(1,1,1-trifluoropropan-2-yl)triazole-4-carbothioamide?
The IUPAC name of 5-cyclopropyl-1-(1,1,1-trifluoropropan-2-yl)triazole-4-carbothioamide (CID 165443733) is 5-cyclopropyl-1-(1,1,1-trifluoropropan-2-yl)triazole-4-carbothioamide.
What is the SMILES notation for 5-cyclopropyl-1-(1,1,1-trifluoropropan-2-yl)triazole-4-carbothioamide?
The canonical SMILES for 5-cyclopropyl-1-(1,1,1-trifluoropropan-2-yl)triazole-4-carbothioamide is CC(n1nnc(C(N)=S)c1C1CC1)C(F)(F)F.
What is the InChIKey of 5-cyclopropyl-1-(1,1,1-trifluoropropan-2-yl)triazole-4-carbothioamide?
The InChIKey is JVFYJNKIKNETMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4S/c1-4(9(10,11)12)16-7(5-2-3-5)6(8(13)17)14-15-16/h4-5H,2-3H2,1H3,(H2,13,17).
What are the key properties of 5-cyclopropyl-1-(1,1,1-trifluoropropan-2-yl)triazole-4-carbothioamide?
5-cyclopropyl-1-(1,1,1-trifluoropropan-2-yl)triazole-4-carbothioamide has a molecular weight of 264.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(1,1,1-trifluoropropan-2-yl)triazole-4-carbothioamide is sourced from PubChem (CID 165443733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).