2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

C25H21N7O — CID 58375729

IUPAC2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCOc1cc(Cc2nc3ncc(C#N)c(-c4ccccc4C)n3n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21N7O/c1-16-6-4-5-7-20(16)24-19(12-26)13-27-25-29-23(30-32(24)25)11-18-8-9-21(22(10-18)33-3)31-14-17(2)28-15-31/h4-10,13-15H,11H2,1-3H3
InChIKeyJTXQUVTWGDSVLW-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.06
Rot. Bonds5

About 2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 58375729) has the molecular formula C25H21N7O and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID58375729
Molecular FormulaC25H21N7O
Molecular Weight435.49 g/mol
Exact Mass435.18
IUPAC Name2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCOc1cc(Cc2nc3ncc(C#N)c(-c4ccccc4C)n3n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21N7O/c1-16-6-4-5-7-20(16)24-19(12-26)13-27-25-29-23(30-32(24)25)11-18-8-9-21(22(10-18)33-3)31-14-17(2)28-15-31/h4-10,13-15H,11H2,1-3H3
InChIKeyJTXQUVTWGDSVLW-UHFFFAOYSA-N
XLogP4.06
TPSA93.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 58375669
2-[(4-chlorophenyl)methyl]-4-methoxy-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1,3,5-triazine
CID 161459860
4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-methylpyrimidine
CID 146993141
4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidine
CID 157117174
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanamine
CID 68592145
ethyl 2-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-phenylpyrimidin-4-yl]-2-phenylacetate
CID 159997126
8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 58375643
2-[(3-fluorophenyl)methyl]-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridine
CID 161463309
[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidin-4-yl]methyl acetate
CID 161238815
5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 123330510
5-(4-chlorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-7-one
CID 58375688
[2-(4-fluorophenyl)phenyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone
CID 166069593

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (CID 58375729) is 2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is COc1cc(Cc2nc3ncc(C#N)c(-c4ccccc4C)n3n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is JTXQUVTWGDSVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O/c1-16-6-4-5-7-20(16)24-19(12-26)13-27-25-29-23(30-32(24)25)11-18-8-9-21(22(10-18)33-3)31-14-17(2)28-15-31/h4-10,13-15H,11H2,1-3H3.
What are the key properties of 2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 435.49 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 58375729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).