methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate

C17H22ClN3O3 — CID 169443911

IUPACmethyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate
SMILESCOC(=O)C(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C17H22ClN3O3/c1-16(2,15(22)24-3)17(23,10-21-12-19-11-20-21)9-8-13-4-6-14(18)7-5-13/h4-7,11-12,23H,8-10H2,1-3H3
InChIKeyNWXOSXMBIHRHIA-UHFFFAOYSA-N
MW351.83 g/mol
LogP2.49
Rot. Bonds7

About methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate

methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate (PubChem CID 169443911) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate
PubChem CID169443911
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Namemethyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate
SMILESCOC(=O)C(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C17H22ClN3O3/c1-16(2,15(22)24-3)17(23,10-21-12-19-11-20-21)9-8-13-4-6-14(18)7-5-13/h4-7,11-12,23H,8-10H2,1-3H3
InChIKeyNWXOSXMBIHRHIA-UHFFFAOYSA-N
XLogP2.49
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate with MolForge

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Related Compounds

1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 14328584
1-(4-chlorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 14369948
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid
CID 11975177
1-(4-chlorophenyl)-5,5-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 58921760
1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 12763631
(3S)-1-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 70427162
1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 15917745
4-(4-chlorophenyl)-2-(1-methylsulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 14403431
5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol
CID 168665489
2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 69337059
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanamide
CID 19956965

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate?
The IUPAC name of methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate (CID 169443911) is methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate is COC(=O)C(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1.
What is the InChIKey of methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate?
The InChIKey is NWXOSXMBIHRHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-16(2,15(22)24-3)17(23,10-21-12-19-11-20-21)9-8-13-4-6-14(18)7-5-13/h4-7,11-12,23H,8-10H2,1-3H3.
What are the key properties of methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate?
methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate has a molecular weight of 351.83 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate is sourced from PubChem (CID 169443911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).