2-[[5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C10H14F3N3O2S — CID 63227275

IUPAC2-[[5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1CCC(F)(F)F
InChIInChI=1S/C10H14F3N3O2S/c1-6(2)8-14-15-9(19-5-7(17)18)16(8)4-3-10(11,12)13/h6H,3-5H2,1-2H3,(H,17,18)
InChIKeyMPZGCRWMOUWFDI-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.53
Rot. Bonds6

About 2-[[5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 63227275) has the molecular formula C10H14F3N3O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is 2-[[5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID63227275
Molecular FormulaC10H14F3N3O2S
Molecular Weight297.30 g/mol
Exact Mass297.08
IUPAC Name2-[[5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1CCC(F)(F)F
InChIInChI=1S/C10H14F3N3O2S/c1-6(2)8-14-15-9(19-5-7(17)18)16(8)4-3-10(11,12)13/h6H,3-5H2,1-2H3,(H,17,18)
InChIKeyMPZGCRWMOUWFDI-UHFFFAOYSA-N
XLogP2.53
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 63227275) is 2-[[5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)c1nnc(SCC(=O)O)n1CCC(F)(F)F.
What is the InChIKey of 2-[[5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MPZGCRWMOUWFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2S/c1-6(2)8-14-15-9(19-5-7(17)18)16(8)4-3-10(11,12)13/h6H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 297.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63227275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).