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

C11H15F4N3O3 — CID 74241682

IUPAC2-[3-propan-2-yl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazol-1-yl]acetic acid
SMILESCC(C)c1nc(COCC(F)(F)C(F)F)n(CC(=O)O)n1
InChIInChI=1S/C11H15F4N3O3/c1-6(2)9-16-7(18(17-9)3-8(19)20)4-21-5-11(14,15)10(12)13/h6,10H,3-5H2,1-2H3,(H,19,20)
InChIKeyODPWAQMEBMFFAI-UHFFFAOYSA-N
MW313.25 g/mol
LogP1.90
Rot. Bonds8

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

2-[3-propan-2-yl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 74241682) has the molecular formula C11H15F4N3O3 and a molecular weight of 313.25 g/mol. Its IUPAC name is 2-[3-propan-2-yl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-propan-2-yl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID74241682
Molecular FormulaC11H15F4N3O3
Molecular Weight313.25 g/mol
Exact Mass313.10
IUPAC Name2-[3-propan-2-yl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazol-1-yl]acetic acid
SMILESCC(C)c1nc(COCC(F)(F)C(F)F)n(CC(=O)O)n1
InChIInChI=1S/C11H15F4N3O3/c1-6(2)9-16-7(18(17-9)3-8(19)20)4-21-5-11(14,15)10(12)13/h6,10H,3-5H2,1-2H3,(H,19,20)
InChIKeyODPWAQMEBMFFAI-UHFFFAOYSA-N
XLogP1.90
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-propan-2-yl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazol-1-yl]acetic acid with MolForge

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Related Compounds

ethyl 5-cyclopropyl-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63381651
ethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63382294
Ethyl 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
CID 87299947
Ethyl 2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoate
CID 89984339
[5-Propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 129190894
Methyl 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylate
CID 157030864
3,4,4-Trifluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate
CID 163220389
Ethyl 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate
CID 169163356
ethyl 3-cyclopropyl-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 63355678
ethyl 1-ethyl-5-methyl-1 H-1,2,4-triazole-3-carboxylate
CID 162787554
ethyl 1-ethyl-3-methyl-1 H-1,2,4-triazole-5-carboxylate
CID 162787555
Ethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382008

Frequently Asked Questions

What is the IUPAC name of 2-[3-propan-2-yl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-propan-2-yl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazol-1-yl]acetic acid (CID 74241682) is 2-[3-propan-2-yl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-propan-2-yl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-propan-2-yl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazol-1-yl]acetic acid is CC(C)c1nc(COCC(F)(F)C(F)F)n(CC(=O)O)n1.
What is the InChIKey of 2-[3-propan-2-yl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is ODPWAQMEBMFFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F4N3O3/c1-6(2)9-16-7(18(17-9)3-8(19)20)4-21-5-11(14,15)10(12)13/h6,10H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-propan-2-yl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazol-1-yl]acetic acid?
2-[3-propan-2-yl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 313.25 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-propan-2-yl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 74241682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).