1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-pyridin-3-ylpiperazine

C18H18ClFN6 — CID 120768024

IUPAC1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-pyridin-3-ylpiperazine
SMILESFc1ccc(-n2cc(CN3CCNCC3c3cccnc3)nn2)c(Cl)c1
InChIInChI=1S/C18H18ClFN6/c19-16-8-14(20)3-4-17(16)26-12-15(23-24-26)11-25-7-6-22-10-18(25)13-2-1-5-21-9-13/h1-5,8-9,12,18,22H,6-7,10-11H2
InChIKeyXUAHRQBCQHFHMM-UHFFFAOYSA-N
MW372.84 g/mol
LogP2.60
Rot. Bonds4

About 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-pyridin-3-ylpiperazine

1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-pyridin-3-ylpiperazine (PubChem CID 120768024) has the molecular formula C18H18ClFN6 and a molecular weight of 372.84 g/mol. Its IUPAC name is 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-pyridin-3-ylpiperazine.

Molecular Properties

Compound Name1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-pyridin-3-ylpiperazine
PubChem CID120768024
Molecular FormulaC18H18ClFN6
Molecular Weight372.84 g/mol
Exact Mass372.13
IUPAC Name1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-pyridin-3-ylpiperazine
SMILESFc1ccc(-n2cc(CN3CCNCC3c3cccnc3)nn2)c(Cl)c1
InChIInChI=1S/C18H18ClFN6/c19-16-8-14(20)3-4-17(16)26-12-15(23-24-26)11-25-7-6-22-10-18(25)13-2-1-5-21-9-13/h1-5,8-9,12,18,22H,6-7,10-11H2
InChIKeyXUAHRQBCQHFHMM-UHFFFAOYSA-N
XLogP2.60
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.84
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-pyridin-3-ylpiperazine?
The IUPAC name of 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-pyridin-3-ylpiperazine (CID 120768024) is 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-pyridin-3-ylpiperazine.
What is the SMILES notation for 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-pyridin-3-ylpiperazine?
The canonical SMILES for 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-pyridin-3-ylpiperazine is Fc1ccc(-n2cc(CN3CCNCC3c3cccnc3)nn2)c(Cl)c1.
What is the InChIKey of 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-pyridin-3-ylpiperazine?
The InChIKey is XUAHRQBCQHFHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6/c19-16-8-14(20)3-4-17(16)26-12-15(23-24-26)11-25-7-6-22-10-18(25)13-2-1-5-21-9-13/h1-5,8-9,12,18,22H,6-7,10-11H2.
What are the key properties of 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-pyridin-3-ylpiperazine?
1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-pyridin-3-ylpiperazine has a molecular weight of 372.84 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-pyridin-3-ylpiperazine is sourced from PubChem (CID 120768024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).