2-hydroxy-1-[2-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]ethanone

C19H25N3O3 — CID 152880768

IUPAC2-hydroxy-1-[2-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]ethanone
SMILESCc1ccc(CC2CCC(C)(C(=O)CO)C2(O)Cn2cncn2)cc1
InChIInChI=1S/C19H25N3O3/c1-14-3-5-15(6-4-14)9-16-7-8-18(2,17(24)10-23)19(16,25)11-22-13-20-12-21-22/h3-6,12-13,16,23,25H,7-11H2,1-2H3
InChIKeyUBILVUAIWFDJCJ-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.54
Rot. Bonds6

About 2-hydroxy-1-[2-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]ethanone

2-hydroxy-1-[2-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]ethanone (PubChem CID 152880768) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-hydroxy-1-[2-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[2-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]ethanone
PubChem CID152880768
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name2-hydroxy-1-[2-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]ethanone
SMILESCc1ccc(CC2CCC(C)(C(=O)CO)C2(O)Cn2cncn2)cc1
InChIInChI=1S/C19H25N3O3/c1-14-3-5-15(6-4-14)9-16-7-8-18(2,17(24)10-23)19(16,25)11-22-13-20-12-21-22/h3-6,12-13,16,23,25H,7-11H2,1-2H3
InChIKeyUBILVUAIWFDJCJ-UHFFFAOYSA-N
XLogP1.54
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid
CID 134607078
2,2-dimethyl-5-[(4-phenylphenyl)methyl]-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 14556779
(1R)-5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 70245836
cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 175836720
6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol
CID 67159735
(1R,2R,5R)-5-[(4-chlorophenyl)methyl]-2-[(Z)-2-chloroprop-1-enyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 140595007
methyl 3-[(4-chlorophenyl)methyl]-2-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate
CID 164873702
1-[[2,2-dimethyl-5-[(4-methylphenyl)methyl]cyclopentyl]methyl]-1,2,4-triazole
CID 57249206
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 42609950
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 67708588
3-(4-methylphenyl)-1-[4-propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 142167994
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate
CID 87282701

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[2-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]ethanone?
The IUPAC name of 2-hydroxy-1-[2-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]ethanone (CID 152880768) is 2-hydroxy-1-[2-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[2-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]ethanone?
The canonical SMILES for 2-hydroxy-1-[2-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]ethanone is Cc1ccc(CC2CCC(C)(C(=O)CO)C2(O)Cn2cncn2)cc1.
What is the InChIKey of 2-hydroxy-1-[2-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]ethanone?
The InChIKey is UBILVUAIWFDJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-14-3-5-15(6-4-14)9-16-7-8-18(2,17(24)10-23)19(16,25)11-22-13-20-12-21-22/h3-6,12-13,16,23,25H,7-11H2,1-2H3.
What are the key properties of 2-hydroxy-1-[2-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]ethanone?
2-hydroxy-1-[2-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]ethanone has a molecular weight of 343.43 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[2-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]ethanone is sourced from PubChem (CID 152880768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).