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

C10H14F3N3O2 — CID 80997504

IUPAC2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCc1nc(CC)n(CC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O2/c1-3-7-14-8(4-2)16(15-7)5-6(9(17)18)10(11,12)13/h6H,3-5H2,1-2H3,(H,17,18)
InChIKeyMYSAUBUQSLHNQR-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.67
Rot. Bonds5

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

2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80997504) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID80997504
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Name2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCc1nc(CC)n(CC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O2/c1-3-7-14-8(4-2)16(15-7)5-6(9(17)18)10(11,12)13/h6H,3-5H2,1-2H3,(H,17,18)
InChIKeyMYSAUBUQSLHNQR-UHFFFAOYSA-N
XLogP1.67
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid
CID 1096336
3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)butanoic acid
CID 648443
2-(3-isopropyl-1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62720532
2-(3-cyclopropyl-1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62720548
3-(1,1-Dimethylethyl)-1-methyl-1H-1,2,4-triazole-5-acetic acid
CID 62722148
sodium 2-(1,3-dimethyl-1H-1,2,4-triazol-5-yl)acetate
CID 155973633
(S)-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)butyric acid
CID 1096341
3-[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid
CID 84035515
3-(3,5-Dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid
CID 63072713
3-(3,5-Diethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid
CID 65701433
3-[5-(Difluoromethyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66044609
2-Methyl-3-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid
CID 66045314

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid (CID 80997504) is 2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid is CCc1nc(CC)n(CC(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is MYSAUBUQSLHNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-3-7-14-8(4-2)16(15-7)5-6(9(17)18)10(11,12)13/h6H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 265.23 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80997504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).