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

C9H12F3N5O — CID 47336883

IUPAC2H-triazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESO=C(c1cn[nH]n1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H12F3N5O/c10-9(11,12)6-16-1-3-17(4-2-16)8(18)7-5-13-15-14-7/h5H,1-4,6H2,(H,13,14,15)
InChIKeyFAIDYKAWVSNUIP-UHFFFAOYSA-N
MW263.22 g/mol
LogP0.12
Rot. Bonds2

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

2H-triazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 47336883) has the molecular formula C9H12F3N5O and a molecular weight of 263.22 g/mol. Its IUPAC name is 2H-triazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2H-triazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID47336883
Molecular FormulaC9H12F3N5O
Molecular Weight263.22 g/mol
Exact Mass263.10
IUPAC Name2H-triazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESO=C(c1cn[nH]n1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H12F3N5O/c10-9(11,12)6-16-1-3-17(4-2-16)8(18)7-5-13-15-14-7/h5H,1-4,6H2,(H,13,14,15)
InChIKeyFAIDYKAWVSNUIP-UHFFFAOYSA-N
XLogP0.12
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1H-1,2,3-triazole-4-carboxamide
CID 53950134
[4-(3-methylbutyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 53509796
Piperazinyl(1h-1,2,3-triazol-4-yl)methanone
CID 62047765
N-ethyl-N-(2-morpholin-4-ylethyl)-1H-1,2,3-triazole-5-carboxamide
CID 74241678
2H-triazol-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 129375621
N-(trifluoromethyl)-2H-triazole-4-carboxamide
CID 69627948
[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 138571361
[(3R,4S)-4-aminooxy-3-fluoropiperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 138571412
2-[2-(3,3-Difluoroazetidin-1-yl)ethyl]triazole-4-carboxamide
CID 175864398
[4-(2,2-difluoroethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 49070014
2-(4-{[4-(2,2,2-trifluoroethyl)piperazin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine
CID 65946708
N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-2H-triazole-4-carboxamide
CID 71979288

Frequently Asked Questions

What is the IUPAC name of 2H-triazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of 2H-triazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 47336883) is 2H-triazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for 2H-triazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for 2H-triazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is O=C(c1cn[nH]n1)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2H-triazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is FAIDYKAWVSNUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O/c10-9(11,12)6-16-1-3-17(4-2-16)8(18)7-5-13-15-14-7/h5H,1-4,6H2,(H,13,14,15).
What are the key properties of 2H-triazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
2H-triazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 263.22 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-triazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 47336883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).