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

C7H11FN4O2 — CID 81113663

IUPAC3-fluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCCCF)n1
InChIInChI=1S/C7H11FN4O2/c8-2-1-3-14-6(13)4-12-5-10-7(9)11-12/h5H,1-4H2,(H2,9,11)
InChIKeyWDXRGBRTYIUWSI-UHFFFAOYSA-N
MW202.19 g/mol
LogP-0.24
Rot. Bonds5

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

3-fluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 81113663) has the molecular formula C7H11FN4O2 and a molecular weight of 202.19 g/mol. Its IUPAC name is 3-fluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name3-fluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID81113663
Molecular FormulaC7H11FN4O2
Molecular Weight202.19 g/mol
Exact Mass202.09
IUPAC Name3-fluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCCCF)n1
InChIInChI=1S/C7H11FN4O2/c8-2-1-3-14-6(13)4-12-5-10-7(9)11-12/h5H,1-4H2,(H2,9,11)
InChIKeyWDXRGBRTYIUWSI-UHFFFAOYSA-N
XLogP-0.24
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-amino-1H-1,2,4-triazol-1-yl)acetate
CID 593575
ethyl 2-(3-amino-1H-1,2,4-triazol-1-yl)acetate
CID 42643123
Ethyl 1H-1,2,4-triazole-1-acetate
CID 557521
methyl 2-(1H-1,2,4-triazol-1-yl)acetate
CID 1477655
ethyl 2-(5-amino-1H-1,2,4-triazol-1-yl)acetate
CID 63277510
2-(3-Amino-1H-1,2,4-triazol-1-yl)acetic acid
CID 19620636
2-(2,2,2-Trifluoroethoxy)ethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 54961858
Difluoromethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61315501
2,2,2-Trifluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61316452
2,2-Difluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61317024
1-(2-(2,2,2-Trifluoroethoxy)ethyl)-1h-1,2,4-triazol-3-amine
CID 61490887
3-(2,2,2-Trifluoroethoxy)propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61491778

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 3-fluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 81113663) is 3-fluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 3-fluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 3-fluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is Nc1ncn(CC(=O)OCCCF)n1.
What is the InChIKey of 3-fluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is WDXRGBRTYIUWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FN4O2/c8-2-1-3-14-6(13)4-12-5-10-7(9)11-12/h5H,1-4H2,(H2,9,11).
What are the key properties of 3-fluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
3-fluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 202.19 g/mol, XLogP of -0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 81113663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).