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

C5H6F2N4O2 — CID 61315501

IUPACdifluoromethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OC(F)F)n1
InChIInChI=1S/C5H6F2N4O2/c6-4(7)13-3(12)1-11-2-9-5(8)10-11/h2,4H,1H2,(H2,8,10)
InChIKeyGYUPUCJMNCERQV-UHFFFAOYSA-N
MW192.12 g/mol
LogP-0.37
Rot. Bonds3

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

difluoromethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61315501) has the molecular formula C5H6F2N4O2 and a molecular weight of 192.12 g/mol. Its IUPAC name is difluoromethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Namedifluoromethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61315501
Molecular FormulaC5H6F2N4O2
Molecular Weight192.12 g/mol
Exact Mass192.05
IUPAC Namedifluoromethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OC(F)F)n1
InChIInChI=1S/C5H6F2N4O2/c6-4(7)13-3(12)1-11-2-9-5(8)10-11/h2,4H,1H2,(H2,8,10)
InChIKeyGYUPUCJMNCERQV-UHFFFAOYSA-N
XLogP-0.37
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.12
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of difluoromethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of difluoromethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61315501) is difluoromethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for difluoromethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for difluoromethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is Nc1ncn(CC(=O)OC(F)F)n1.
What is the InChIKey of difluoromethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is GYUPUCJMNCERQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2N4O2/c6-4(7)13-3(12)1-11-2-9-5(8)10-11/h2,4H,1H2,(H2,8,10).
What are the key properties of difluoromethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
difluoromethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 192.12 g/mol, XLogP of -0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61315501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).