6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine

C22H22N4O — CID 53258366

IUPAC6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCOc1ccc(-c2cnc3nnc(-c4ccc(CC(C)C)cc4)n3c2)cc1
InChIInChI=1S/C22H22N4O/c1-15(2)12-16-4-6-18(7-5-16)21-24-25-22-23-13-19(14-26(21)22)17-8-10-20(27-3)11-9-17/h4-11,13-15H,12H2,1-3H3
InChIKeyTULOLSUFJAGNGU-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.67
Rot. Bonds5

About 6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine

6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 53258366) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID53258366
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCOc1ccc(-c2cnc3nnc(-c4ccc(CC(C)C)cc4)n3c2)cc1
InChIInChI=1S/C22H22N4O/c1-15(2)12-16-4-6-18(7-5-16)21-24-25-22-23-13-19(14-26(21)22)17-8-10-20(27-3)11-9-17/h4-11,13-15H,12H2,1-3H3
InChIKeyTULOLSUFJAGNGU-UHFFFAOYSA-N
XLogP4.67
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-(2-methylpropyl)pyridine;1-methoxy-4-(2-methylpropyl)benzene
CID 161342244
3-[(4-methoxyphenyl)methyl]-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrimidine
CID 11978219
3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 16577355
N-[1-[4-(4-methoxyphenyl)phenyl]propan-2-yl]-2-methylpropan-1-amine
CID 82262403
1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63431171
1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene
CID 169289853
1-(methoxymethyl)-4-[4-(2-methylpropyl)phenyl]benzene
CID 149288523
2,4-dimethyl-1-(2-methylpropyl)benzene;1-ethyl-4-(2-methylpropyl)benzene;methane;1-methoxy-4-(2-methylpropyl)benzene;tetrakis(1-methyl-4-(2-methylpropyl)benzene)
CID 163823681
4-[4-(4-methoxyphenyl)phenyl]-3-methylbutan-1-amine
CID 82542750
1-(4-methoxyphenyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine
CID 43480574
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
N-[1-[4-(4-methoxyphenyl)phenyl]propan-2-yl]cyclopropanamine
CID 82262623

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine (CID 53258366) is 6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine is COc1ccc(-c2cnc3nnc(-c4ccc(CC(C)C)cc4)n3c2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is TULOLSUFJAGNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-15(2)12-16-4-6-18(7-5-16)21-24-25-22-23-13-19(14-26(21)22)17-8-10-20(27-3)11-9-17/h4-11,13-15H,12H2,1-3H3.
What are the key properties of 6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine?
6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 358.45 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 53258366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).