1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine

C21H24ClFN6O2 — CID 155565553

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine
SMILESCOCc1nnc(N2CCN(Cc3ccc(F)cc3Cl)CC2)n1-c1ccc(OC)nc1
InChIInChI=1S/C21H24ClFN6O2/c1-30-14-19-25-26-21(29(19)17-5-6-20(31-2)24-12-17)28-9-7-27(8-10-28)13-15-3-4-16(23)11-18(15)22/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyYJLWKCKMMHYJGA-UHFFFAOYSA-N
MW446.91 g/mol
LogP2.93
Rot. Bonds7

About 1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine

1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine (PubChem CID 155565553) has the molecular formula C21H24ClFN6O2 and a molecular weight of 446.91 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine
PubChem CID155565553
Molecular FormulaC21H24ClFN6O2
Molecular Weight446.91 g/mol
Exact Mass446.16
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine
SMILESCOCc1nnc(N2CCN(Cc3ccc(F)cc3Cl)CC2)n1-c1ccc(OC)nc1
InChIInChI=1S/C21H24ClFN6O2/c1-30-14-19-25-26-21(29(19)17-5-6-20(31-2)24-12-17)28-9-7-27(8-10-28)13-15-3-4-16(23)11-18(15)22/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyYJLWKCKMMHYJGA-UHFFFAOYSA-N
XLogP2.93
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine (CID 155565553) is 1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine is COCc1nnc(N2CCN(Cc3ccc(F)cc3Cl)CC2)n1-c1ccc(OC)nc1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine?
The InChIKey is YJLWKCKMMHYJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6O2/c1-30-14-19-25-26-21(29(19)17-5-6-20(31-2)24-12-17)28-9-7-27(8-10-28)13-15-3-4-16(23)11-18(15)22/h3-6,11-12H,7-10,13-14H2,1-2H3.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine?
1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine has a molecular weight of 446.91 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine is sourced from PubChem (CID 155565553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).