1-(3-fluoropropyl)-1,2,4-triazole-3-carbothioamide

C6H9FN4S — CID 81113436

IUPAC1-(3-fluoropropyl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(CCCF)n1
InChIInChI=1S/C6H9FN4S/c7-2-1-3-11-4-9-6(10-11)5(8)12/h4H,1-3H2,(H2,8,12)
InChIKeyJOEPHSCRJHESEJ-UHFFFAOYSA-N
MW188.23 g/mol
LogP0.27
Rot. Bonds4

About 1-(3-fluoropropyl)-1,2,4-triazole-3-carbothioamide

1-(3-fluoropropyl)-1,2,4-triazole-3-carbothioamide (PubChem CID 81113436) has the molecular formula C6H9FN4S and a molecular weight of 188.23 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-(3-fluoropropyl)-1,2,4-triazole-3-carbothioamide
PubChem CID81113436
Molecular FormulaC6H9FN4S
Molecular Weight188.23 g/mol
Exact Mass188.05
IUPAC Name1-(3-fluoropropyl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(CCCF)n1
InChIInChI=1S/C6H9FN4S/c7-2-1-3-11-4-9-6(10-11)5(8)12/h4H,1-3H2,(H2,8,12)
InChIKeyJOEPHSCRJHESEJ-UHFFFAOYSA-N
XLogP0.27
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.27
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 1-(3-fluoropropyl)-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-(3-fluoropropyl)-1,2,4-triazole-3-carbothioamide (CID 81113436) is 1-(3-fluoropropyl)-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-(3-fluoropropyl)-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-(3-fluoropropyl)-1,2,4-triazole-3-carbothioamide is NC(=S)c1ncn(CCCF)n1.
What is the InChIKey of 1-(3-fluoropropyl)-1,2,4-triazole-3-carbothioamide?
The InChIKey is JOEPHSCRJHESEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FN4S/c7-2-1-3-11-4-9-6(10-11)5(8)12/h4H,1-3H2,(H2,8,12).
What are the key properties of 1-(3-fluoropropyl)-1,2,4-triazole-3-carbothioamide?
1-(3-fluoropropyl)-1,2,4-triazole-3-carbothioamide has a molecular weight of 188.23 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 81113436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).