1-[(3R)-3-phenylheptyl]-1,2,4-triazole

C15H21N3 — CID 25170670

IUPAC1-[(3R)-3-phenylheptyl]-1,2,4-triazole
SMILESCCCC[C@H](CCn1cncn1)c1ccccc1
InChIInChI=1S/C15H21N3/c1-2-3-7-15(14-8-5-4-6-9-14)10-11-18-13-16-12-17-18/h4-6,8-9,12-13,15H,2-3,7,10-11H2,1H3/t15-/m1/s1
InChIKeyVHXVJECKQORHQR-OAHLLOKOSA-N
MW243.35 g/mol
LogP3.64
Rot. Bonds7

About 1-[(3R)-3-phenylheptyl]-1,2,4-triazole

1-[(3R)-3-phenylheptyl]-1,2,4-triazole (PubChem CID 25170670) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-[(3R)-3-phenylheptyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3R)-3-phenylheptyl]-1,2,4-triazole
PubChem CID25170670
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name1-[(3R)-3-phenylheptyl]-1,2,4-triazole
SMILESCCCC[C@H](CCn1cncn1)c1ccccc1
InChIInChI=1S/C15H21N3/c1-2-3-7-15(14-8-5-4-6-9-14)10-11-18-13-16-12-17-18/h4-6,8-9,12-13,15H,2-3,7,10-11H2,1H3/t15-/m1/s1
InChIKeyVHXVJECKQORHQR-OAHLLOKOSA-N
XLogP3.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-phenylheptyl]-1,2,4-triazole?
The IUPAC name of 1-[(3R)-3-phenylheptyl]-1,2,4-triazole (CID 25170670) is 1-[(3R)-3-phenylheptyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(3R)-3-phenylheptyl]-1,2,4-triazole?
The canonical SMILES for 1-[(3R)-3-phenylheptyl]-1,2,4-triazole is CCCC[C@H](CCn1cncn1)c1ccccc1.
What is the InChIKey of 1-[(3R)-3-phenylheptyl]-1,2,4-triazole?
The InChIKey is VHXVJECKQORHQR-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H21N3/c1-2-3-7-15(14-8-5-4-6-9-14)10-11-18-13-16-12-17-18/h4-6,8-9,12-13,15H,2-3,7,10-11H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-phenylheptyl]-1,2,4-triazole?
1-[(3R)-3-phenylheptyl]-1,2,4-triazole has a molecular weight of 243.35 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-phenylheptyl]-1,2,4-triazole is sourced from PubChem (CID 25170670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).