2-(2-chlorophenoxy)-4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidine

C21H17ClFN5O2 — CID 22726004

IUPAC2-(2-chlorophenoxy)-4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidine
SMILESCCOCn1nnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2Cl)n1
InChIInChI=1S/C21H17ClFN5O2/c1-2-29-13-28-20(19(26-27-28)14-7-9-15(23)10-8-14)17-11-12-24-21(25-17)30-18-6-4-3-5-16(18)22/h3-12H,2,13H2,1H3
InChIKeyPPOBBCBHZGPSSX-UHFFFAOYSA-N
MW425.85 g/mol
LogP4.98
Rot. Bonds7

About 2-(2-chlorophenoxy)-4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidine

2-(2-chlorophenoxy)-4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidine (PubChem CID 22726004) has the molecular formula C21H17ClFN5O2 and a molecular weight of 425.85 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidine.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidine
PubChem CID22726004
Molecular FormulaC21H17ClFN5O2
Molecular Weight425.85 g/mol
Exact Mass425.11
IUPAC Name2-(2-chlorophenoxy)-4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidine
SMILESCCOCn1nnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2Cl)n1
InChIInChI=1S/C21H17ClFN5O2/c1-2-29-13-28-20(19(26-27-28)14-7-9-15(23)10-8-14)17-11-12-24-21(25-17)30-18-6-4-3-5-16(18)22/h3-12H,2,13H2,1H3
InChIKeyPPOBBCBHZGPSSX-UHFFFAOYSA-N
XLogP4.98
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidine?
The IUPAC name of 2-(2-chlorophenoxy)-4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidine (CID 22726004) is 2-(2-chlorophenoxy)-4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidine.
What is the SMILES notation for 2-(2-chlorophenoxy)-4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidine?
The canonical SMILES for 2-(2-chlorophenoxy)-4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidine is CCOCn1nnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2Cl)n1.
What is the InChIKey of 2-(2-chlorophenoxy)-4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidine?
The InChIKey is PPOBBCBHZGPSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O2/c1-2-29-13-28-20(19(26-27-28)14-7-9-15(23)10-8-14)17-11-12-24-21(25-17)30-18-6-4-3-5-16(18)22/h3-12H,2,13H2,1H3.
What are the key properties of 2-(2-chlorophenoxy)-4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidine?
2-(2-chlorophenoxy)-4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidine has a molecular weight of 425.85 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidine is sourced from PubChem (CID 22726004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).