5-[(4-chlorophenyl)methyl]-3-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

C18H24ClN3O — CID 134080586

IUPAC5-[(4-chlorophenyl)methyl]-3-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
SMILESCC(C)C1CC(Cc2ccc(Cl)cc2)C(O)C1Cn1cncn1
InChIInChI=1S/C18H24ClN3O/c1-12(2)16-8-14(7-13-3-5-15(19)6-4-13)18(23)17(16)9-22-11-20-10-21-22/h3-6,10-12,14,16-18,23H,7-9H2,1-2H3
InChIKeyNARFDQUREUMCGJ-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.44
Rot. Bonds5

About 5-[(4-chlorophenyl)methyl]-3-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

5-[(4-chlorophenyl)methyl]-3-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol (PubChem CID 134080586) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
PubChem CID134080586
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC Name5-[(4-chlorophenyl)methyl]-3-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
SMILESCC(C)C1CC(Cc2ccc(Cl)cc2)C(O)C1Cn1cncn1
InChIInChI=1S/C18H24ClN3O/c1-12(2)16-8-14(7-13-3-5-15(19)6-4-13)18(23)17(16)9-22-11-20-10-21-22/h3-6,10-12,14,16-18,23H,7-9H2,1-2H3
InChIKeyNARFDQUREUMCGJ-UHFFFAOYSA-N
XLogP3.44
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol (CID 134080586) is 5-[(4-chlorophenyl)methyl]-3-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol is CC(C)C1CC(Cc2ccc(Cl)cc2)C(O)C1Cn1cncn1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol?
The InChIKey is NARFDQUREUMCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O/c1-12(2)16-8-14(7-13-3-5-15(19)6-4-13)18(23)17(16)9-22-11-20-10-21-22/h3-6,10-12,14,16-18,23H,7-9H2,1-2H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol?
5-[(4-chlorophenyl)methyl]-3-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol has a molecular weight of 333.86 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol is sourced from PubChem (CID 134080586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).