5-(3-chloro-2-phenylpropyl)-1-propan-2-yl-1,2,4-triazole

C14H18ClN3 — CID 66035466

IUPAC5-(3-chloro-2-phenylpropyl)-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CC(CCl)c1ccccc1
InChIInChI=1S/C14H18ClN3/c1-11(2)18-14(16-10-17-18)8-13(9-15)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3
InChIKeyHXQGRDWLVSAWRN-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.42
Rot. Bonds5

About 5-(3-chloro-2-phenylpropyl)-1-propan-2-yl-1,2,4-triazole

5-(3-chloro-2-phenylpropyl)-1-propan-2-yl-1,2,4-triazole (PubChem CID 66035466) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 5-(3-chloro-2-phenylpropyl)-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-chloro-2-phenylpropyl)-1-propan-2-yl-1,2,4-triazole
PubChem CID66035466
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name5-(3-chloro-2-phenylpropyl)-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CC(CCl)c1ccccc1
InChIInChI=1S/C14H18ClN3/c1-11(2)18-14(16-10-17-18)8-13(9-15)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3
InChIKeyHXQGRDWLVSAWRN-UHFFFAOYSA-N
XLogP3.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.42
H-Bond Donors ≤ 50
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 5-(3-chloro-2-phenylpropyl)-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-(3-chloro-2-phenylpropyl)-1-propan-2-yl-1,2,4-triazole (CID 66035466) is 5-(3-chloro-2-phenylpropyl)-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-(3-chloro-2-phenylpropyl)-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-(3-chloro-2-phenylpropyl)-1-propan-2-yl-1,2,4-triazole is CC(C)n1ncnc1CC(CCl)c1ccccc1.
What is the InChIKey of 5-(3-chloro-2-phenylpropyl)-1-propan-2-yl-1,2,4-triazole?
The InChIKey is HXQGRDWLVSAWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-11(2)18-14(16-10-17-18)8-13(9-15)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3.
What are the key properties of 5-(3-chloro-2-phenylpropyl)-1-propan-2-yl-1,2,4-triazole?
5-(3-chloro-2-phenylpropyl)-1-propan-2-yl-1,2,4-triazole has a molecular weight of 263.77 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-phenylpropyl)-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 66035466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).