2-[3-[3-[5-(4-chlorobenzoyl)triazol-1-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]phenyl]-2-methylpropanamide

C30H27ClN6O2 — CID 122627737

IUPAC2-[3-[3-[5-(4-chlorobenzoyl)triazol-1-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]phenyl]-2-methylpropanamide
SMILESCc1cn(-c2ccc(-c3cccc(C(C)(C)C(N)=O)c3)cc2-n2nncc2C(=O)c2ccc(Cl)cc2)c(C)n1
InChIInChI=1S/C30H27ClN6O2/c1-18-17-36(19(2)34-18)25-13-10-22(21-6-5-7-23(14-21)30(3,4)29(32)39)15-26(25)37-27(16-33-35-37)28(38)20-8-11-24(31)12-9-20/h5-17H,1-4H3,(H2,32,39)
InChIKeyCMPWAPABBKVWEO-UHFFFAOYSA-N
MW539.04 g/mol
LogP5.38
Rot. Bonds7

About 2-[3-[3-[5-(4-chlorobenzoyl)triazol-1-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]phenyl]-2-methylpropanamide

2-[3-[3-[5-(4-chlorobenzoyl)triazol-1-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]phenyl]-2-methylpropanamide (PubChem CID 122627737) has the molecular formula C30H27ClN6O2 and a molecular weight of 539.04 g/mol. Its IUPAC name is 2-[3-[3-[5-(4-chlorobenzoyl)triazol-1-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[3-[3-[5-(4-chlorobenzoyl)triazol-1-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]phenyl]-2-methylpropanamide
PubChem CID122627737
Molecular FormulaC30H27ClN6O2
Molecular Weight539.04 g/mol
Exact Mass538.19
IUPAC Name2-[3-[3-[5-(4-chlorobenzoyl)triazol-1-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]phenyl]-2-methylpropanamide
SMILESCc1cn(-c2ccc(-c3cccc(C(C)(C)C(N)=O)c3)cc2-n2nncc2C(=O)c2ccc(Cl)cc2)c(C)n1
InChIInChI=1S/C30H27ClN6O2/c1-18-17-36(19(2)34-18)25-13-10-22(21-6-5-7-23(14-21)30(3,4)29(32)39)15-26(25)37-27(16-33-35-37)28(38)20-8-11-24(31)12-9-20/h5-17H,1-4H3,(H2,32,39)
InChIKeyCMPWAPABBKVWEO-UHFFFAOYSA-N
XLogP5.38
TPSA108.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.04
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-chlorophenyl)-[3-[5-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]methanone
CID 122616954
5-[(2-chlorophenyl)methyl]-1-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]triazole
CID 122627771
5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
CID 90446963
2-[3-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]-2-methylpropanoic acid
CID 162663752
5-(4-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
CID 90447108
2-(4-chlorophenyl)-2-methylpropanamide;hydrochloride
CID 141041521
[2-chloro-4-[3-[5-(3,4-dichlorophenyl)triazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol
CID 122616858
2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide
CID 86276079
3-[3-[3-[(4-chlorophenyl)methyl]triazol-4-yl]-4-[4-(difluoromethyl)-2-methylimidazol-1-yl]phenyl]-N-methylbenzenesulfonamide
CID 90447248
bis(4-chlorophenyl)methanone;1-chloro-3-(3-chlorophenyl)benzene
CID 70610303
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 153216978
methyl 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(5-phenyltriazol-1-yl)benzoate
CID 66629833

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[5-(4-chlorobenzoyl)triazol-1-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]phenyl]-2-methylpropanamide?
The IUPAC name of 2-[3-[3-[5-(4-chlorobenzoyl)triazol-1-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]phenyl]-2-methylpropanamide (CID 122627737) is 2-[3-[3-[5-(4-chlorobenzoyl)triazol-1-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-[3-[3-[5-(4-chlorobenzoyl)triazol-1-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]phenyl]-2-methylpropanamide?
The canonical SMILES for 2-[3-[3-[5-(4-chlorobenzoyl)triazol-1-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]phenyl]-2-methylpropanamide is Cc1cn(-c2ccc(-c3cccc(C(C)(C)C(N)=O)c3)cc2-n2nncc2C(=O)c2ccc(Cl)cc2)c(C)n1.
What is the InChIKey of 2-[3-[3-[5-(4-chlorobenzoyl)triazol-1-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]phenyl]-2-methylpropanamide?
The InChIKey is CMPWAPABBKVWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O2/c1-18-17-36(19(2)34-18)25-13-10-22(21-6-5-7-23(14-21)30(3,4)29(32)39)15-26(25)37-27(16-33-35-37)28(38)20-8-11-24(31)12-9-20/h5-17H,1-4H3,(H2,32,39).
What are the key properties of 2-[3-[3-[5-(4-chlorobenzoyl)triazol-1-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]phenyl]-2-methylpropanamide?
2-[3-[3-[5-(4-chlorobenzoyl)triazol-1-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]phenyl]-2-methylpropanamide has a molecular weight of 539.04 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[5-(4-chlorobenzoyl)triazol-1-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 122627737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).