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

C14H19N3 — CID 25170873

IUPAC1-[(3S)-3-phenylhexyl]-1,2,4-triazole
SMILESCCC[C@@H](CCn1cncn1)c1ccccc1
InChIInChI=1S/C14H19N3/c1-2-6-13(14-7-4-3-5-8-14)9-10-17-12-15-11-16-17/h3-5,7-8,11-13H,2,6,9-10H2,1H3/t13-/m0/s1
InChIKeySZFARRKCEJVIPE-ZDUSSCGKSA-N
MW229.33 g/mol
LogP3.25
Rot. Bonds6

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

1-[(3S)-3-phenylhexyl]-1,2,4-triazole (PubChem CID 25170873) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 1-[(3S)-3-phenylhexyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3S)-3-phenylhexyl]-1,2,4-triazole
PubChem CID25170873
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name1-[(3S)-3-phenylhexyl]-1,2,4-triazole
SMILESCCC[C@@H](CCn1cncn1)c1ccccc1
InChIInChI=1S/C14H19N3/c1-2-6-13(14-7-4-3-5-8-14)9-10-17-12-15-11-16-17/h3-5,7-8,11-13H,2,6,9-10H2,1H3/t13-/m0/s1
InChIKeySZFARRKCEJVIPE-ZDUSSCGKSA-N
XLogP3.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-phenylhexyl]-1,2,4-triazole?
The IUPAC name of 1-[(3S)-3-phenylhexyl]-1,2,4-triazole (CID 25170873) is 1-[(3S)-3-phenylhexyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(3S)-3-phenylhexyl]-1,2,4-triazole?
The canonical SMILES for 1-[(3S)-3-phenylhexyl]-1,2,4-triazole is CCC[C@@H](CCn1cncn1)c1ccccc1.
What is the InChIKey of 1-[(3S)-3-phenylhexyl]-1,2,4-triazole?
The InChIKey is SZFARRKCEJVIPE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19N3/c1-2-6-13(14-7-4-3-5-8-14)9-10-17-12-15-11-16-17/h3-5,7-8,11-13H,2,6,9-10H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-phenylhexyl]-1,2,4-triazole?
1-[(3S)-3-phenylhexyl]-1,2,4-triazole has a molecular weight of 229.33 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-phenylhexyl]-1,2,4-triazole is sourced from PubChem (CID 25170873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).