3-[(R)-methylsulfinyl]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-triazole

C13H10F3N3OS — CID 96536036

IUPAC3-[(R)-methylsulfinyl]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-triazole
SMILESC[S@@](=O)c1nncn1CC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H10F3N3OS/c1-21(20)12-18-17-9-19(12)8-2-3-10-4-6-11(7-5-10)13(14,15)16/h4-7,9H,8H2,1H3/t21-/m1/s1
InChIKeyTXQBXKXZBCNMKQ-OAQYLSRUSA-N
MW313.30 g/mol
LogP2.09
Rot. Bonds2

About 3-[(R)-methylsulfinyl]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-triazole

3-[(R)-methylsulfinyl]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-triazole (PubChem CID 96536036) has the molecular formula C13H10F3N3OS and a molecular weight of 313.30 g/mol. Its IUPAC name is 3-[(R)-methylsulfinyl]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(R)-methylsulfinyl]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-triazole
PubChem CID96536036
Molecular FormulaC13H10F3N3OS
Molecular Weight313.30 g/mol
Exact Mass313.05
IUPAC Name3-[(R)-methylsulfinyl]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-triazole
SMILESC[S@@](=O)c1nncn1CC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H10F3N3OS/c1-21(20)12-18-17-9-19(12)8-2-3-10-4-6-11(7-5-10)13(14,15)16/h4-7,9H,8H2,1H3/t21-/m1/s1
InChIKeyTXQBXKXZBCNMKQ-OAQYLSRUSA-N
XLogP2.09
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(R)-methylsulfinyl]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-triazole?
The IUPAC name of 3-[(R)-methylsulfinyl]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-triazole (CID 96536036) is 3-[(R)-methylsulfinyl]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(R)-methylsulfinyl]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-triazole?
The canonical SMILES for 3-[(R)-methylsulfinyl]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-triazole is C[S@@](=O)c1nncn1CC#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[(R)-methylsulfinyl]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-triazole?
The InChIKey is TXQBXKXZBCNMKQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C13H10F3N3OS/c1-21(20)12-18-17-9-19(12)8-2-3-10-4-6-11(7-5-10)13(14,15)16/h4-7,9H,8H2,1H3/t21-/m1/s1.
What are the key properties of 3-[(R)-methylsulfinyl]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-triazole?
3-[(R)-methylsulfinyl]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-triazole has a molecular weight of 313.30 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-methylsulfinyl]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-triazole is sourced from PubChem (CID 96536036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).