2-[[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H10F3N3O2S — CID 29074578

IUPAC2-[[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N3O2S/c1-7-16-17-11(21-6-10(19)20)18(7)9-4-2-8(3-5-9)12(13,14)15/h2-5H,6H2,1H3,(H,19,20)
InChIKeyCCUDQDHDQCSSCJ-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.77
Rot. Bonds4

About 2-[[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29074578) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-[[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29074578
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name2-[[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N3O2S/c1-7-16-17-11(21-6-10(19)20)18(7)9-4-2-8(3-5-9)12(13,14)15/h2-5H,6H2,1H3,(H,19,20)
InChIKeyCCUDQDHDQCSSCJ-UHFFFAOYSA-N
XLogP2.77
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29074578) is 2-[[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CCUDQDHDQCSSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c1-7-16-17-11(21-6-10(19)20)18(7)9-4-2-8(3-5-9)12(13,14)15/h2-5H,6H2,1H3,(H,19,20).
What are the key properties of 2-[[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 317.29 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29074578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).