(3-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

C11H11FN4O2 — CID 61316065

IUPAC(3-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCc2cccc(F)c2)n1
InChIInChI=1S/C11H11FN4O2/c12-9-3-1-2-8(4-9)6-18-10(17)5-16-7-14-11(13)15-16/h1-4,7H,5-6H2,(H2,13,15)
InChIKeyCHPIDIRWQQTDOQ-UHFFFAOYSA-N
MW250.23 g/mol
LogP0.74
Rot. Bonds4

About (3-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

(3-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61316065) has the molecular formula C11H11FN4O2 and a molecular weight of 250.23 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61316065
Molecular FormulaC11H11FN4O2
Molecular Weight250.23 g/mol
Exact Mass250.09
IUPAC Name(3-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCc2cccc(F)c2)n1
InChIInChI=1S/C11H11FN4O2/c12-9-3-1-2-8(4-9)6-18-10(17)5-16-7-14-11(13)15-16/h1-4,7H,5-6H2,(H2,13,15)
InChIKeyCHPIDIRWQQTDOQ-UHFFFAOYSA-N
XLogP0.74
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2,4-Difluorophenyl)-2-propoxyethyl]-1,2,4-triazole
CID 145978930
Methyl 8-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]octanoate
CID 76323303
[2-Acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate
CID 21459695
[1-(2-Fluorophenyl)-2-(tetrazol-1-yl)ethyl] carbamate
CID 57882624
[2-(2,4-Difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-aminoacetate
CID 67364767
Benzyl 2-[5-(difluoromethyl)-1,2,4-triazol-1-yl]acetate
CID 121485673
Benzyl 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetate
CID 121485684
Benzyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
CID 121485707
1-[[2-(4-Fluorophenyl)-1,3-dioxol-2-yl]methyl]-1,2,4-triazole
CID 156783545
1-Phenyl-2-(1h-1,2,4-triazol-1-yl)ethyl acetate hydrochloride
CID 134693330
1-Phenyl-2-(1h-1,2,4-triazol-1-yl)ethyl propionate hydrochloride
CID 134693345
1-Phenyl-2-(1h-1,2,4-triazol-1-yl)ethyl butyrate hydrochloride
CID 134693366

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of (3-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61316065) is (3-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for (3-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for (3-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is Nc1ncn(CC(=O)OCc2cccc(F)c2)n1.
What is the InChIKey of (3-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is CHPIDIRWQQTDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2/c12-9-3-1-2-8(4-9)6-18-10(17)5-16-7-14-11(13)15-16/h1-4,7H,5-6H2,(H2,13,15).
What are the key properties of (3-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
(3-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 250.23 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61316065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).