methyl 2-[4-(fluoromethyl)triazol-1-yl]butanoate

C8H12FN3O2 — CID 119053793

IUPACmethyl 2-[4-(fluoromethyl)triazol-1-yl]butanoate
SMILESCCC(C(=O)OC)n1cc(CF)nn1
InChIInChI=1S/C8H12FN3O2/c1-3-7(8(13)14-2)12-5-6(4-9)10-11-12/h5,7H,3-4H2,1-2H3
InChIKeyYLYBVJLGEBMCMF-UHFFFAOYSA-N
MW201.20 g/mol
LogP0.87
Rot. Bonds4

About methyl 2-[4-(fluoromethyl)triazol-1-yl]butanoate

methyl 2-[4-(fluoromethyl)triazol-1-yl]butanoate (PubChem CID 119053793) has the molecular formula C8H12FN3O2 and a molecular weight of 201.20 g/mol. Its IUPAC name is methyl 2-[4-(fluoromethyl)triazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[4-(fluoromethyl)triazol-1-yl]butanoate
PubChem CID119053793
Molecular FormulaC8H12FN3O2
Molecular Weight201.20 g/mol
Exact Mass201.09
IUPAC Namemethyl 2-[4-(fluoromethyl)triazol-1-yl]butanoate
SMILESCCC(C(=O)OC)n1cc(CF)nn1
InChIInChI=1S/C8H12FN3O2/c1-3-7(8(13)14-2)12-5-6(4-9)10-11-12/h5,7H,3-4H2,1-2H3
InChIKeyYLYBVJLGEBMCMF-UHFFFAOYSA-N
XLogP0.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methyl-1H-1,2,3-triazole-1-acetic acid
CID 18524443
Ethyl[4-methyl-1H-1,2,3-triazole-1-yl]acetate
CID 59603650
methyl 2-[4-(chloromethyl)-1H-1,2,3-triazol-1-yl]acetate
CID 95721058
Ethyl 2-[4-(trifluoromethyl)-1,2,3-triazolyl]acetate
CID 45490107
Methyl 2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]acetate
CID 71756903
2-(4-(Fluoromethyl)-1H-1,2,3-triazol-1-yl)acetic acid
CID 77299459
2,2-Difluoro-2-(4-methyltriazol-1-yl)acetic acid
CID 124189251
[1-(2-Methoxy-2-oxoethyl)triazol-4-yl]methyl-[(1,2,3-trifluorocyclobut-2-en-1-yl)methyl]tin
CID 140635332
[1-(2-Methoxy-2-oxoethyl)triazol-4-yl]methyl-trimethylazanium;2,2,2-trifluoroacetate
CID 156693135
(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoic acid
CID 166466513
methyl (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoate
CID 166466562
(4-Fluoromethyl-[1,2,3]triazol-1-yl)-acetic acid methyl ester
CID 119053789

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(fluoromethyl)triazol-1-yl]butanoate?
The IUPAC name of methyl 2-[4-(fluoromethyl)triazol-1-yl]butanoate (CID 119053793) is methyl 2-[4-(fluoromethyl)triazol-1-yl]butanoate.
What is the SMILES notation for methyl 2-[4-(fluoromethyl)triazol-1-yl]butanoate?
The canonical SMILES for methyl 2-[4-(fluoromethyl)triazol-1-yl]butanoate is CCC(C(=O)OC)n1cc(CF)nn1.
What is the InChIKey of methyl 2-[4-(fluoromethyl)triazol-1-yl]butanoate?
The InChIKey is YLYBVJLGEBMCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O2/c1-3-7(8(13)14-2)12-5-6(4-9)10-11-12/h5,7H,3-4H2,1-2H3.
What are the key properties of methyl 2-[4-(fluoromethyl)triazol-1-yl]butanoate?
methyl 2-[4-(fluoromethyl)triazol-1-yl]butanoate has a molecular weight of 201.20 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(fluoromethyl)triazol-1-yl]butanoate is sourced from PubChem (CID 119053793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).