1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzotriazole

C17H17F3N6 — CID 2809780

IUPAC1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzotriazole
SMILESFC(F)(F)c1ccc(N2CCN(Cn3nnc4ccccc43)CC2)nc1
InChIInChI=1S/C17H17F3N6/c18-17(19,20)13-5-6-16(21-11-13)25-9-7-24(8-10-25)12-26-15-4-2-1-3-14(15)22-23-26/h1-6,11H,7-10,12H2
InChIKeyCOJJAMPOZVXNGJ-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.62
Rot. Bonds3

About 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzotriazole

1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzotriazole (PubChem CID 2809780) has the molecular formula C17H17F3N6 and a molecular weight of 362.36 g/mol. Its IUPAC name is 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzotriazole.

Molecular Properties

Compound Name1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzotriazole
PubChem CID2809780
Molecular FormulaC17H17F3N6
Molecular Weight362.36 g/mol
Exact Mass362.15
IUPAC Name1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzotriazole
SMILESFC(F)(F)c1ccc(N2CCN(Cn3nnc4ccccc43)CC2)nc1
InChIInChI=1S/C17H17F3N6/c18-17(19,20)13-5-6-16(21-11-13)25-9-7-24(8-10-25)12-26-15-4-2-1-3-14(15)22-23-26/h1-6,11H,7-10,12H2
InChIKeyCOJJAMPOZVXNGJ-UHFFFAOYSA-N
XLogP2.62
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzotriazole?
The IUPAC name of 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzotriazole (CID 2809780) is 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzotriazole.
What is the SMILES notation for 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzotriazole?
The canonical SMILES for 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzotriazole is FC(F)(F)c1ccc(N2CCN(Cn3nnc4ccccc43)CC2)nc1.
What is the InChIKey of 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzotriazole?
The InChIKey is COJJAMPOZVXNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6/c18-17(19,20)13-5-6-16(21-11-13)25-9-7-24(8-10-25)12-26-15-4-2-1-3-14(15)22-23-26/h1-6,11H,7-10,12H2.
What are the key properties of 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzotriazole?
1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzotriazole has a molecular weight of 362.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzotriazole is sourced from PubChem (CID 2809780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).