1-[(3S)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole

C13H16ClN3 — CID 25170872

IUPAC1-[(3S)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole
SMILESCC[C@@H](CCn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3/c1-2-11(7-8-17-10-15-9-16-17)12-3-5-13(14)6-4-12/h3-6,9-11H,2,7-8H2,1H3/t11-/m0/s1
InChIKeyFGAHRGKCLCDNNS-NSHDSACASA-N
MW249.75 g/mol
LogP3.52
Rot. Bonds5

About 1-[(3S)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole

1-[(3S)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole (PubChem CID 25170872) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 1-[(3S)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3S)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole
PubChem CID25170872
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name1-[(3S)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole
SMILESCC[C@@H](CCn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3/c1-2-11(7-8-17-10-15-9-16-17)12-3-5-13(14)6-4-12/h3-6,9-11H,2,7-8H2,1H3/t11-/m0/s1
InChIKeyFGAHRGKCLCDNNS-NSHDSACASA-N
XLogP3.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole?
The IUPAC name of 1-[(3S)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole (CID 25170872) is 1-[(3S)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(3S)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole?
The canonical SMILES for 1-[(3S)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole is CC[C@@H](CCn1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(3S)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole?
The InChIKey is FGAHRGKCLCDNNS-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClN3/c1-2-11(7-8-17-10-15-9-16-17)12-3-5-13(14)6-4-12/h3-6,9-11H,2,7-8H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole?
1-[(3S)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole has a molecular weight of 249.75 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole is sourced from PubChem (CID 25170872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).