2,4-dimethyl-5-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine

C21H19N5 — CID 158673977

IUPAC2,4-dimethyl-5-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine
SMILESCc1ncc(-n2c(-c3ccccc3)nnc2-c2ccccc2C)c(C)n1
InChIInChI=1S/C21H19N5/c1-14-9-7-8-12-18(14)21-25-24-20(17-10-5-4-6-11-17)26(21)19-13-22-16(3)23-15(19)2/h4-13H,1-3H3
InChIKeyAYSAPNSENWWKIK-UHFFFAOYSA-N
MW341.42 g/mol
LogP4.32
Rot. Bonds3

About 2,4-dimethyl-5-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine

2,4-dimethyl-5-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine (PubChem CID 158673977) has the molecular formula C21H19N5 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2,4-dimethyl-5-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine.

Molecular Properties

Compound Name2,4-dimethyl-5-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine
PubChem CID158673977
Molecular FormulaC21H19N5
Molecular Weight341.42 g/mol
Exact Mass341.16
IUPAC Name2,4-dimethyl-5-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine
SMILESCc1ncc(-n2c(-c3ccccc3)nnc2-c2ccccc2C)c(C)n1
InChIInChI=1S/C21H19N5/c1-14-9-7-8-12-18(14)21-25-24-20(17-10-5-4-6-11-17)26(21)19-13-22-16(3)23-15(19)2/h4-13H,1-3H3
InChIKeyAYSAPNSENWWKIK-UHFFFAOYSA-N
XLogP4.32
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-diphenyl-1,2,4-triazol-4-yl)-2,6-dimethylpyridine
CID 130422868
2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium
CID 161210926
4-benzyl-3-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 4985670
3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 118676593
4-chloro-2-methyl-5-phenylpyrimidine
CID 19917991
2,5-dimethyl-4-phenylpyrimidine;ethane
CID 143883358
4-(3-methylnaphthalen-1-yl)-3,5-diphenyl-1,2,4-triazole
CID 144738826
4-(2-fluorophenyl)-3-methyl-5-phenyl-1,2,4-triazole
CID 50993662
2-methyl-4-(2-methylphenyl)pyrimidin-5-amine
CID 82374855
3,4-bis(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole
CID 140615503
3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841245
3-chloro-4-(5-chloro-2-methylphenyl)-5-phenyl-1,2,4-triazole
CID 63384515

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine?
The IUPAC name of 2,4-dimethyl-5-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine (CID 158673977) is 2,4-dimethyl-5-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine.
What is the SMILES notation for 2,4-dimethyl-5-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine?
The canonical SMILES for 2,4-dimethyl-5-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine is Cc1ncc(-n2c(-c3ccccc3)nnc2-c2ccccc2C)c(C)n1.
What is the InChIKey of 2,4-dimethyl-5-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine?
The InChIKey is AYSAPNSENWWKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5/c1-14-9-7-8-12-18(14)21-25-24-20(17-10-5-4-6-11-17)26(21)19-13-22-16(3)23-15(19)2/h4-13H,1-3H3.
What are the key properties of 2,4-dimethyl-5-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine?
2,4-dimethyl-5-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine has a molecular weight of 341.42 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine is sourced from PubChem (CID 158673977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).