2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid

C8H10F3N3O2 — CID 80995995

IUPAC2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCc1nc(C)n(CC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2/c1-4-12-5(2)14(13-4)3-6(7(15)16)8(9,10)11/h6H,3H2,1-2H3,(H,15,16)
InChIKeyAJWFADJVMJFSRP-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.16
Rot. Bonds3

About 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid

2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80995995) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID80995995
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCc1nc(C)n(CC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2/c1-4-12-5(2)14(13-4)3-6(7(15)16)8(9,10)11/h6H,3H2,1-2H3,(H,15,16)
InChIKeyAJWFADJVMJFSRP-UHFFFAOYSA-N
XLogP1.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid (CID 80995995) is 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid is Cc1nc(C)n(CC(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is AJWFADJVMJFSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-4-12-5(2)14(13-4)3-6(7(15)16)8(9,10)11/h6H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 237.18 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80995995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).