1-(2,4-dichlorophenoxy)-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperazine

C22H23Cl2N5O — CID 59216078

IUPAC1-(2,4-dichlorophenoxy)-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperazine
SMILESCn1c(N2CCN(Oc3ccc(Cl)cc3Cl)CC2)nnc1C1(c2ccccc2)CC1
InChIInChI=1S/C22H23Cl2N5O/c1-27-20(22(9-10-22)16-5-3-2-4-6-16)25-26-21(27)28-11-13-29(14-12-28)30-19-8-7-17(23)15-18(19)24/h2-8,15H,9-14H2,1H3
InChIKeyYSUMZFYEKYEFJZ-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.32
Rot. Bonds5

About 1-(2,4-dichlorophenoxy)-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperazine

1-(2,4-dichlorophenoxy)-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperazine (PubChem CID 59216078) has the molecular formula C22H23Cl2N5O and a molecular weight of 444.37 g/mol. Its IUPAC name is 1-(2,4-dichlorophenoxy)-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperazine.

Molecular Properties

Compound Name1-(2,4-dichlorophenoxy)-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperazine
PubChem CID59216078
Molecular FormulaC22H23Cl2N5O
Molecular Weight444.37 g/mol
Exact Mass443.13
IUPAC Name1-(2,4-dichlorophenoxy)-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperazine
SMILESCn1c(N2CCN(Oc3ccc(Cl)cc3Cl)CC2)nnc1C1(c2ccccc2)CC1
InChIInChI=1S/C22H23Cl2N5O/c1-27-20(22(9-10-22)16-5-3-2-4-6-16)25-26-21(27)28-11-13-29(14-12-28)30-19-8-7-17(23)15-18(19)24/h2-8,15H,9-14H2,1H3
InChIKeyYSUMZFYEKYEFJZ-UHFFFAOYSA-N
XLogP4.32
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenoxy)-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperazine?
The IUPAC name of 1-(2,4-dichlorophenoxy)-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperazine (CID 59216078) is 1-(2,4-dichlorophenoxy)-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperazine.
What is the SMILES notation for 1-(2,4-dichlorophenoxy)-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperazine?
The canonical SMILES for 1-(2,4-dichlorophenoxy)-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperazine is Cn1c(N2CCN(Oc3ccc(Cl)cc3Cl)CC2)nnc1C1(c2ccccc2)CC1.
What is the InChIKey of 1-(2,4-dichlorophenoxy)-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperazine?
The InChIKey is YSUMZFYEKYEFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O/c1-27-20(22(9-10-22)16-5-3-2-4-6-16)25-26-21(27)28-11-13-29(14-12-28)30-19-8-7-17(23)15-18(19)24/h2-8,15H,9-14H2,1H3.
What are the key properties of 1-(2,4-dichlorophenoxy)-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperazine?
1-(2,4-dichlorophenoxy)-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperazine has a molecular weight of 444.37 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenoxy)-4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperazine is sourced from PubChem (CID 59216078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).