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

C21H18ClN5O — CID 3072165

IUPAC2-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrimidine
SMILESCc1ccc(-n2c(COc3ccc(Cl)c(C)c3)nnc2-c2ncccn2)cc1
InChIInChI=1S/C21H18ClN5O/c1-14-4-6-16(7-5-14)27-19(13-28-17-8-9-18(22)15(2)12-17)25-26-21(27)20-23-10-3-11-24-20/h3-12H,13H2,1-2H3
InChIKeyQJSVWMYHMYFUOD-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.57
Rot. Bonds5

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

2-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrimidine (PubChem CID 3072165) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrimidine.

Molecular Properties

Compound Name2-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrimidine
PubChem CID3072165
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name2-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrimidine
SMILESCc1ccc(-n2c(COc3ccc(Cl)c(C)c3)nnc2-c2ncccn2)cc1
InChIInChI=1S/C21H18ClN5O/c1-14-4-6-16(7-5-14)27-19(13-28-17-8-9-18(22)15(2)12-17)25-26-21(27)20-23-10-3-11-24-20/h3-12H,13H2,1-2H3
InChIKeyQJSVWMYHMYFUOD-UHFFFAOYSA-N
XLogP4.57
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrimidine?
The IUPAC name of 2-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrimidine (CID 3072165) is 2-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrimidine.
What is the SMILES notation for 2-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrimidine?
The canonical SMILES for 2-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrimidine is Cc1ccc(-n2c(COc3ccc(Cl)c(C)c3)nnc2-c2ncccn2)cc1.
What is the InChIKey of 2-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrimidine?
The InChIKey is QJSVWMYHMYFUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c1-14-4-6-16(7-5-14)27-19(13-28-17-8-9-18(22)15(2)12-17)25-26-21(27)20-23-10-3-11-24-20/h3-12H,13H2,1-2H3.
What are the key properties of 2-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrimidine?
2-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrimidine has a molecular weight of 391.86 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrimidine is sourced from PubChem (CID 3072165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).