(3-amino-1H-1,2,4-triazol-5-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

C9H13F3N6O — CID 55115435

IUPAC(3-amino-1H-1,2,4-triazol-5-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESNc1n[nH]c(C(=O)N2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C9H13F3N6O/c10-9(11,12)5-17-1-3-18(4-2-17)7(19)6-14-8(13)16-15-6/h1-5H2,(H3,13,14,15,16)
InChIKeyODDBTTWTVLAFLU-UHFFFAOYSA-N
MW278.24 g/mol
LogP-0.29
Rot. Bonds2

About (3-amino-1H-1,2,4-triazol-5-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

(3-amino-1H-1,2,4-triazol-5-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 55115435) has the molecular formula C9H13F3N6O and a molecular weight of 278.24 g/mol. Its IUPAC name is (3-amino-1H-1,2,4-triazol-5-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-1H-1,2,4-triazol-5-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID55115435
Molecular FormulaC9H13F3N6O
Molecular Weight278.24 g/mol
Exact Mass278.11
IUPAC Name(3-amino-1H-1,2,4-triazol-5-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESNc1n[nH]c(C(=O)N2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C9H13F3N6O/c10-9(11,12)5-17-1-3-18(4-2-17)7(19)6-14-8(13)16-15-6/h1-5H2,(H3,13,14,15,16)
InChIKeyODDBTTWTVLAFLU-UHFFFAOYSA-N
XLogP-0.29
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 55115435) is (3-amino-1H-1,2,4-triazol-5-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-amino-1H-1,2,4-triazol-5-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-amino-1H-1,2,4-triazol-5-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is Nc1n[nH]c(C(=O)N2CCN(CC(F)(F)F)CC2)n1.
What is the InChIKey of (3-amino-1H-1,2,4-triazol-5-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is ODDBTTWTVLAFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N6O/c10-9(11,12)5-17-1-3-18(4-2-17)7(19)6-14-8(13)16-15-6/h1-5H2,(H3,13,14,15,16).
What are the key properties of (3-amino-1H-1,2,4-triazol-5-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
(3-amino-1H-1,2,4-triazol-5-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 278.24 g/mol, XLogP of -0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1H-1,2,4-triazol-5-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55115435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).