3-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine

C22H19ClN4O — CID 3072163

IUPAC3-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(-n2c(COc3ccc(Cl)c(C)c3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C22H19ClN4O/c1-15-5-7-18(8-6-15)27-21(14-28-19-9-10-20(23)16(2)12-19)25-26-22(27)17-4-3-11-24-13-17/h3-13H,14H2,1-2H3
InChIKeyKLWYPQCTZLRIEU-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.18
Rot. Bonds5

About 3-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine

3-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 3072163) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is 3-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID3072163
Molecular FormulaC22H19ClN4O
Molecular Weight390.87 g/mol
Exact Mass390.12
IUPAC Name3-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(-n2c(COc3ccc(Cl)c(C)c3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C22H19ClN4O/c1-15-5-7-18(8-6-15)27-21(14-28-19-9-10-20(23)16(2)12-19)25-26-22(27)17-4-3-11-24-13-17/h3-13H,14H2,1-2H3
InChIKeyKLWYPQCTZLRIEU-UHFFFAOYSA-N
XLogP5.18
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine (CID 3072163) is 3-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine is Cc1ccc(-n2c(COc3ccc(Cl)c(C)c3)nnc2-c2cccnc2)cc1.
What is the InChIKey of 3-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is KLWYPQCTZLRIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O/c1-15-5-7-18(8-6-15)27-21(14-28-19-9-10-20(23)16(2)12-19)25-26-22(27)17-4-3-11-24-13-17/h3-13H,14H2,1-2H3.
What are the key properties of 3-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
3-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 390.87 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 3072163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).