methyl 1-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate

C8H10F3N3O2 — CID 115514383

IUPACmethyl 1-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCCC(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2/c1-16-7(15)6-12-5-14(13-6)4-2-3-8(9,10)11/h5H,2-4H2,1H3
InChIKeyZNYOTANMCNHTLW-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.41
Rot. Bonds4

About methyl 1-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate

methyl 1-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate (PubChem CID 115514383) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is methyl 1-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate
PubChem CID115514383
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Namemethyl 1-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCCC(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2/c1-16-7(15)6-12-5-14(13-6)4-2-3-8(9,10)11/h5H,2-4H2,1H3
InChIKeyZNYOTANMCNHTLW-UHFFFAOYSA-N
XLogP1.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate (CID 115514383) is methyl 1-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CCCC(F)(F)F)n1.
What is the InChIKey of methyl 1-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is ZNYOTANMCNHTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-16-7(15)6-12-5-14(13-6)4-2-3-8(9,10)11/h5H,2-4H2,1H3.
What are the key properties of methyl 1-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate?
methyl 1-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 237.18 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4,4,4-trifluorobutyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 115514383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).