[2-methyl-5-(trifluoromethyl)triazol-4-yl]-piperazin-1-ylmethanone

C9H12F3N5O — CID 141106874

IUPAC[2-methyl-5-(trifluoromethyl)triazol-4-yl]-piperazin-1-ylmethanone
SMILESCn1nc(C(=O)N2CCNCC2)c(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N5O/c1-16-14-6(7(15-16)9(10,11)12)8(18)17-4-2-13-3-5-17/h13H,2-5H2,1H3
InChIKeyMACIWXWIPABMPQ-UHFFFAOYSA-N
MW263.22 g/mol
LogP-0.12
Rot. Bonds1

About [2-methyl-5-(trifluoromethyl)triazol-4-yl]-piperazin-1-ylmethanone

[2-methyl-5-(trifluoromethyl)triazol-4-yl]-piperazin-1-ylmethanone (PubChem CID 141106874) has the molecular formula C9H12F3N5O and a molecular weight of 263.22 g/mol. Its IUPAC name is [2-methyl-5-(trifluoromethyl)triazol-4-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-methyl-5-(trifluoromethyl)triazol-4-yl]-piperazin-1-ylmethanone
PubChem CID141106874
Molecular FormulaC9H12F3N5O
Molecular Weight263.22 g/mol
Exact Mass263.10
IUPAC Name[2-methyl-5-(trifluoromethyl)triazol-4-yl]-piperazin-1-ylmethanone
SMILESCn1nc(C(=O)N2CCNCC2)c(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N5O/c1-16-14-6(7(15-16)9(10,11)12)8(18)17-4-2-13-3-5-17/h13H,2-5H2,1H3
InChIKeyMACIWXWIPABMPQ-UHFFFAOYSA-N
XLogP-0.12
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(trifluoromethyl)triazol-4-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-methyl-5-(trifluoromethyl)triazol-4-yl]-piperazin-1-ylmethanone (CID 141106874) is [2-methyl-5-(trifluoromethyl)triazol-4-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-methyl-5-(trifluoromethyl)triazol-4-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-methyl-5-(trifluoromethyl)triazol-4-yl]-piperazin-1-ylmethanone is Cn1nc(C(=O)N2CCNCC2)c(C(F)(F)F)n1.
What is the InChIKey of [2-methyl-5-(trifluoromethyl)triazol-4-yl]-piperazin-1-ylmethanone?
The InChIKey is MACIWXWIPABMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O/c1-16-14-6(7(15-16)9(10,11)12)8(18)17-4-2-13-3-5-17/h13H,2-5H2,1H3.
What are the key properties of [2-methyl-5-(trifluoromethyl)triazol-4-yl]-piperazin-1-ylmethanone?
[2-methyl-5-(trifluoromethyl)triazol-4-yl]-piperazin-1-ylmethanone has a molecular weight of 263.22 g/mol, XLogP of -0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(trifluoromethyl)triazol-4-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 141106874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).