3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole

C13H16ClN3 — CID 63384340

IUPAC3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole
SMILESCCC(CC)n1c(Cl)nnc1-c1ccccc1
InChIInChI=1S/C13H16ClN3/c1-3-11(4-2)17-12(15-16-13(17)14)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyXWBJWHNDDGVLMN-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.96
Rot. Bonds4

About 3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole

3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole (PubChem CID 63384340) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole
PubChem CID63384340
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole
SMILESCCC(CC)n1c(Cl)nnc1-c1ccccc1
InChIInChI=1S/C13H16ClN3/c1-3-11(4-2)17-12(15-16-13(17)14)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyXWBJWHNDDGVLMN-UHFFFAOYSA-N
XLogP3.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole (CID 63384340) is 3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole is CCC(CC)n1c(Cl)nnc1-c1ccccc1.
What is the InChIKey of 3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole?
The InChIKey is XWBJWHNDDGVLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-3-11(4-2)17-12(15-16-13(17)14)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3.
What are the key properties of 3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole?
3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole has a molecular weight of 249.75 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 63384340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).