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

C7H10FN3O2 — CID 119053792

IUPACmethyl 2-[4-(fluoromethyl)triazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1cc(CF)nn1
InChIInChI=1S/C7H10FN3O2/c1-5(7(12)13-2)11-4-6(3-8)9-10-11/h4-5H,3H2,1-2H3
InChIKeyBLJWAGOCBNOTIP-UHFFFAOYSA-N
MW187.17 g/mol
LogP0.48
Rot. Bonds3

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

methyl 2-[4-(fluoromethyl)triazol-1-yl]propanoate (PubChem CID 119053792) has the molecular formula C7H10FN3O2 and a molecular weight of 187.17 g/mol. Its IUPAC name is methyl 2-[4-(fluoromethyl)triazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(fluoromethyl)triazol-1-yl]propanoate
PubChem CID119053792
Molecular FormulaC7H10FN3O2
Molecular Weight187.17 g/mol
Exact Mass187.08
IUPAC Namemethyl 2-[4-(fluoromethyl)triazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1cc(CF)nn1
InChIInChI=1S/C7H10FN3O2/c1-5(7(12)13-2)11-4-6(3-8)9-10-11/h4-5H,3H2,1-2H3
InChIKeyBLJWAGOCBNOTIP-UHFFFAOYSA-N
XLogP0.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 50.48
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 2-(4-cyano-1H-1,2,3-triazol-1-yl)acetate
CID 54053451
Ethyl[4-methyl-1H-1,2,3-triazole-1-yl]acetate
CID 59603650
2-(4-(trifluoromethyl)-1H-1,2,3-triazol-1-yl)acetic acid
CID 86672071
4-(Methoxymethyl)-1H-1,2,3-triazole-1-acetic acid
CID 118274523
methyl 2-[4-(chloromethyl)-1H-1,2,3-triazol-1-yl]acetate
CID 95721058
methyl 2-(4-(aminomethyl)-1H-1,2,3-triazol-1-yl)acetate dihydrochloride
CID 138991554
Ethyl 2-(4-(chloromethyl)-1H-1,2,3-triazol-1-yl)acetate
CID 178344463
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
[1-(2-Ethoxy-2-oxoethyl)triazol-4-yl]methylazanium;2,2,2-trifluoroacetate
CID 89801912

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(fluoromethyl)triazol-1-yl]propanoate?
The IUPAC name of methyl 2-[4-(fluoromethyl)triazol-1-yl]propanoate (CID 119053792) is methyl 2-[4-(fluoromethyl)triazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[4-(fluoromethyl)triazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[4-(fluoromethyl)triazol-1-yl]propanoate is COC(=O)C(C)n1cc(CF)nn1.
What is the InChIKey of methyl 2-[4-(fluoromethyl)triazol-1-yl]propanoate?
The InChIKey is BLJWAGOCBNOTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FN3O2/c1-5(7(12)13-2)11-4-6(3-8)9-10-11/h4-5H,3H2,1-2H3.
What are the key properties of methyl 2-[4-(fluoromethyl)triazol-1-yl]propanoate?
methyl 2-[4-(fluoromethyl)triazol-1-yl]propanoate has a molecular weight of 187.17 g/mol, XLogP of 0.48, 3 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]propanoate is sourced from PubChem (CID 119053792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).