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

C7H7F3N4S — CID 103371275

IUPAC3,3,3-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanenitrile
SMILESCn1ncnc1SCC(C#N)C(F)(F)F
InChIInChI=1S/C7H7F3N4S/c1-14-6(12-4-13-14)15-3-5(2-11)7(8,9)10/h4-5H,3H2,1H3
InChIKeyHWILJOOWUDDROJ-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.61
Rot. Bonds3

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

3,3,3-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanenitrile (PubChem CID 103371275) has the molecular formula C7H7F3N4S and a molecular weight of 236.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanenitrile
PubChem CID103371275
Molecular FormulaC7H7F3N4S
Molecular Weight236.22 g/mol
Exact Mass236.03
IUPAC Name3,3,3-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanenitrile
SMILESCn1ncnc1SCC(C#N)C(F)(F)F
InChIInChI=1S/C7H7F3N4S/c1-14-6(12-4-13-14)15-3-5(2-11)7(8,9)10/h4-5H,3H2,1H3
InChIKeyHWILJOOWUDDROJ-UHFFFAOYSA-N
XLogP1.61
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanenitrile (CID 103371275) is 3,3,3-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanenitrile is Cn1ncnc1SCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanenitrile?
The InChIKey is HWILJOOWUDDROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4S/c1-14-6(12-4-13-14)15-3-5(2-11)7(8,9)10/h4-5H,3H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanenitrile?
3,3,3-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanenitrile has a molecular weight of 236.22 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]propanenitrile is sourced from PubChem (CID 103371275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).