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

C10H13F2N3O2 — CID 163220345

IUPAC4,4-difluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate
SMILESCc1nc(C)n(CC(=O)OCCC=C(F)F)n1
InChIInChI=1S/C10H13F2N3O2/c1-7-13-8(2)15(14-7)6-10(16)17-5-3-4-9(11)12/h4H,3,5-6H2,1-2H3
InChIKeyQIHMFMHBSCPCEY-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.61
Rot. Bonds5

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

4,4-difluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate (PubChem CID 163220345) has the molecular formula C10H13F2N3O2 and a molecular weight of 245.23 g/mol. Its IUPAC name is 4,4-difluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name4,4-difluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate
PubChem CID163220345
Molecular FormulaC10H13F2N3O2
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Name4,4-difluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate
SMILESCc1nc(C)n(CC(=O)OCCC=C(F)F)n1
InChIInChI=1S/C10H13F2N3O2/c1-7-13-8(2)15(14-7)6-10(16)17-5-3-4-9(11)12/h4H,3,5-6H2,1-2H3
InChIKeyQIHMFMHBSCPCEY-UHFFFAOYSA-N
XLogP1.61
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3,4,4-Trifluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate
CID 163220389
methyl 2-[(2R)-1,1,1-trifluorobut-3-en-2-yl]-1,2,4-triazole-3-carboxylate
CID 166825724
Ethyl 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate
CID 169163356
Ethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382008
Ethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate
CID 63382043
Ethyl 1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
CID 63382129
Ethyl 1-methyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
CID 65714039
Ethyl 2-(3,5-diethyl-1,2,4-triazol-1-yl)-2-fluoroacetate
CID 81297782
Ethyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoroacetate
CID 81298140

Frequently Asked Questions

What is the IUPAC name of 4,4-difluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 4,4-difluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate (CID 163220345) is 4,4-difluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 4,4-difluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 4,4-difluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate is Cc1nc(C)n(CC(=O)OCCC=C(F)F)n1.
What is the InChIKey of 4,4-difluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate?
The InChIKey is QIHMFMHBSCPCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O2/c1-7-13-8(2)15(14-7)6-10(16)17-5-3-4-9(11)12/h4H,3,5-6H2,1-2H3.
What are the key properties of 4,4-difluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate?
4,4-difluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate has a molecular weight of 245.23 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 163220345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).