2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone

C10H15F3N6O — CID 61112019

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESNc1ncn(CC(=O)N2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C10H15F3N6O/c11-10(12,13)6-17-1-3-18(4-2-17)8(20)5-19-7-15-9(14)16-19/h7H,1-6H2,(H2,14,16)
InChIKeySCPYLRKASNTDOC-UHFFFAOYSA-N
MW292.26 g/mol
LogP-0.43
Rot. Bonds3

About 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone

2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (PubChem CID 61112019) has the molecular formula C10H15F3N6O and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
PubChem CID61112019
Molecular FormulaC10H15F3N6O
Molecular Weight292.26 g/mol
Exact Mass292.13
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESNc1ncn(CC(=O)N2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C10H15F3N6O/c11-10(12,13)6-17-1-3-18(4-2-17)8(20)5-19-7-15-9(14)16-19/h7H,1-6H2,(H2,14,16)
InChIKeySCPYLRKASNTDOC-UHFFFAOYSA-N
XLogP-0.43
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (CID 61112019) is 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is Nc1ncn(CC(=O)N2CCN(CC(F)(F)F)CC2)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The InChIKey is SCPYLRKASNTDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N6O/c11-10(12,13)6-17-1-3-18(4-2-17)8(20)5-19-7-15-9(14)16-19/h7H,1-6H2,(H2,14,16).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone has a molecular weight of 292.26 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 61112019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).