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

C15H20ClN3 — CID 63385363

IUPAC3-chloro-4-(3-phenylbutyl)-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1CCC(C)c1ccccc1
InChIInChI=1S/C15H20ClN3/c1-11(2)14-17-18-15(16)19(14)10-9-12(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyGCFYLLBQUQLSGF-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.25
Rot. Bonds5

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

3-chloro-4-(3-phenylbutyl)-5-propan-2-yl-1,2,4-triazole (PubChem CID 63385363) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 3-chloro-4-(3-phenylbutyl)-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(3-phenylbutyl)-5-propan-2-yl-1,2,4-triazole
PubChem CID63385363
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name3-chloro-4-(3-phenylbutyl)-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1CCC(C)c1ccccc1
InChIInChI=1S/C15H20ClN3/c1-11(2)14-17-18-15(16)19(14)10-9-12(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyGCFYLLBQUQLSGF-UHFFFAOYSA-N
XLogP4.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-phenylbutyl)-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(3-phenylbutyl)-5-propan-2-yl-1,2,4-triazole (CID 63385363) is 3-chloro-4-(3-phenylbutyl)-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(3-phenylbutyl)-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(3-phenylbutyl)-5-propan-2-yl-1,2,4-triazole is CC(C)c1nnc(Cl)n1CCC(C)c1ccccc1.
What is the InChIKey of 3-chloro-4-(3-phenylbutyl)-5-propan-2-yl-1,2,4-triazole?
The InChIKey is GCFYLLBQUQLSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-11(2)14-17-18-15(16)19(14)10-9-12(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of 3-chloro-4-(3-phenylbutyl)-5-propan-2-yl-1,2,4-triazole?
3-chloro-4-(3-phenylbutyl)-5-propan-2-yl-1,2,4-triazole has a molecular weight of 277.80 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-phenylbutyl)-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 63385363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).