3,4,4-trifluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate

C10H12F3N3O2 — CID 163220389

IUPAC3,4,4-trifluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate
SMILESCc1nc(C)n(CC(=O)OCCC(F)=C(F)F)n1
InChIInChI=1S/C10H12F3N3O2/c1-6-14-7(2)16(15-6)5-9(17)18-4-3-8(11)10(12)13/h3-5H2,1-2H3
InChIKeyZXKWENJIIXDNCS-UHFFFAOYSA-N
MW263.22 g/mol
LogP1.91
Rot. Bonds5

About 3,4,4-trifluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate

3,4,4-trifluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate (PubChem CID 163220389) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is 3,4,4-trifluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name3,4,4-trifluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate
PubChem CID163220389
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Name3,4,4-trifluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate
SMILESCc1nc(C)n(CC(=O)OCCC(F)=C(F)F)n1
InChIInChI=1S/C10H12F3N3O2/c1-6-14-7(2)16(15-6)5-9(17)18-4-3-8(11)10(12)13/h3-5H2,1-2H3
InChIKeyZXKWENJIIXDNCS-UHFFFAOYSA-N
XLogP1.91
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1H-1,2,4-Triazole-5-carboxylic acid, 3-methyl-1-(1-methylethyl)-, ethyl ester
CID 58204754
{3-isopropyl-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazol-1-yl}acetic acid
CID 74241682
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
3,4,4-Trifluorobut-3-enyl 2-(5-methyltetrazol-1-yl)acetate
CID 163220302
4,4-Difluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate
CID 163220345
Ethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate
CID 165140185
Ethyl 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate
CID 169163356
Ethyl 2-[5-bromo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
CID 176403007
ethyl 1-isopropyl-5-methyl-1 H-1,2,4-triazole-3-carboxylate
CID 159524986
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

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 3,4,4-trifluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate (CID 163220389) is 3,4,4-trifluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 3,4,4-trifluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 3,4,4-trifluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate is Cc1nc(C)n(CC(=O)OCCC(F)=C(F)F)n1.
What is the InChIKey of 3,4,4-trifluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate?
The InChIKey is ZXKWENJIIXDNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c1-6-14-7(2)16(15-6)5-9(17)18-4-3-8(11)10(12)13/h3-5H2,1-2H3.
What are the key properties of 3,4,4-trifluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate?
3,4,4-trifluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate has a molecular weight of 263.22 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 163220389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).