2-(chloromethyl)-2-methyl-5-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol

C18H24ClN3O — CID 138543435

IUPAC2-(chloromethyl)-2-methyl-5-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol
SMILESCc1ccc(CC2CCC(C)(CCl)C2(O)Cc2ncn[nH]2)cc1
InChIInChI=1S/C18H24ClN3O/c1-13-3-5-14(6-4-13)9-15-7-8-17(2,11-19)18(15,23)10-16-20-12-21-22-16/h3-6,12,15,23H,7-11H2,1-2H3,(H,20,21,22)
InChIKeyZCYLXVQWSIEOQF-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.28
Rot. Bonds5

About 2-(chloromethyl)-2-methyl-5-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol

2-(chloromethyl)-2-methyl-5-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol (PubChem CID 138543435) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is 2-(chloromethyl)-2-methyl-5-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name2-(chloromethyl)-2-methyl-5-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol
PubChem CID138543435
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC Name2-(chloromethyl)-2-methyl-5-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol
SMILESCc1ccc(CC2CCC(C)(CCl)C2(O)Cc2ncn[nH]2)cc1
InChIInChI=1S/C18H24ClN3O/c1-13-3-5-14(6-4-13)9-15-7-8-17(2,11-19)18(15,23)10-16-20-12-21-22-16/h3-6,12,15,23H,7-11H2,1-2H3,(H,20,21,22)
InChIKeyZCYLXVQWSIEOQF-UHFFFAOYSA-N
XLogP3.28
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-2-methyl-5-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol?
The IUPAC name of 2-(chloromethyl)-2-methyl-5-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol (CID 138543435) is 2-(chloromethyl)-2-methyl-5-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol.
What is the SMILES notation for 2-(chloromethyl)-2-methyl-5-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol?
The canonical SMILES for 2-(chloromethyl)-2-methyl-5-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol is Cc1ccc(CC2CCC(C)(CCl)C2(O)Cc2ncn[nH]2)cc1.
What is the InChIKey of 2-(chloromethyl)-2-methyl-5-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol?
The InChIKey is ZCYLXVQWSIEOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O/c1-13-3-5-14(6-4-13)9-15-7-8-17(2,11-19)18(15,23)10-16-20-12-21-22-16/h3-6,12,15,23H,7-11H2,1-2H3,(H,20,21,22).
What are the key properties of 2-(chloromethyl)-2-methyl-5-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol?
2-(chloromethyl)-2-methyl-5-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol has a molecular weight of 333.86 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-methyl-5-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol is sourced from PubChem (CID 138543435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).