benzyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethylpropanoate

C30H32ClN3O2 — CID 175120909

IUPACbenzyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethylpropanoate
SMILESCc1ccc(C(c2ccn3c(C4CC4)nnc3c2C)C(C)(C)C(=O)OCc2ccccc2)cc1CCl
InChIInChI=1S/C30H32ClN3O2/c1-19-10-11-23(16-24(19)17-31)26(30(3,4)29(35)36-18-21-8-6-5-7-9-21)25-14-15-34-27(20(25)2)32-33-28(34)22-12-13-22/h5-11,14-16,22,26H,12-13,17-18H2,1-4H3
InChIKeyGFXQAKQOALRPQI-UHFFFAOYSA-N
MW502.06 g/mol
LogP6.86
Rot. Bonds8

About benzyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethylpropanoate

benzyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethylpropanoate (PubChem CID 175120909) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is benzyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethylpropanoate
PubChem CID175120909
Molecular FormulaC30H32ClN3O2
Molecular Weight502.06 g/mol
Exact Mass501.22
IUPAC Namebenzyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethylpropanoate
SMILESCc1ccc(C(c2ccn3c(C4CC4)nnc3c2C)C(C)(C)C(=O)OCc2ccccc2)cc1CCl
InChIInChI=1S/C30H32ClN3O2/c1-19-10-11-23(16-24(19)17-31)26(30(3,4)29(35)36-18-21-8-6-5-7-9-21)25-14-15-34-27(20(25)2)32-33-28(34)22-12-13-22/h5-11,14-16,22,26H,12-13,17-18H2,1-4H3
InChIKeyGFXQAKQOALRPQI-UHFFFAOYSA-N
XLogP6.86
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 162113473
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135142029
ethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 146372225
3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 156756649
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
methyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate
CID 153453788
(3R)-3-[3-[[(11R)-5-cyano-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146399790
benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropanoate
CID 166786253
benzyl 3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(3-propyl-1,2-dihydrotriazol-5-yl)pentanoate
CID 145208760
benzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate
CID 135143095
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethylpropanoate?
The IUPAC name of benzyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethylpropanoate (CID 175120909) is benzyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for benzyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethylpropanoate?
The canonical SMILES for benzyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethylpropanoate is Cc1ccc(C(c2ccn3c(C4CC4)nnc3c2C)C(C)(C)C(=O)OCc2ccccc2)cc1CCl.
What is the InChIKey of benzyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethylpropanoate?
The InChIKey is GFXQAKQOALRPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-19-10-11-23(16-24(19)17-31)26(30(3,4)29(35)36-18-21-8-6-5-7-9-21)25-14-15-34-27(20(25)2)32-33-28(34)22-12-13-22/h5-11,14-16,22,26H,12-13,17-18H2,1-4H3.
What are the key properties of benzyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethylpropanoate?
benzyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethylpropanoate has a molecular weight of 502.06 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 175120909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).