1-benzyl-3,5-bis[(1S)-1-methoxyethyl]-1,2,4-triazole

C15H21N3O2 — CID 102034682

IUPAC1-benzyl-3,5-bis[(1S)-1-methoxyethyl]-1,2,4-triazole
SMILESCO[C@@H](C)c1nc([C@H](C)OC)n(Cc2ccccc2)n1
InChIInChI=1S/C15H21N3O2/c1-11(19-3)14-16-15(12(2)20-4)18(17-14)10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3/t11-,12-/m0/s1
InChIKeyPSBLPNWGAMAJNY-RYUDHWBXSA-N
MW275.35 g/mol
LogP2.74
Rot. Bonds6

About 1-benzyl-3,5-bis[(1S)-1-methoxyethyl]-1,2,4-triazole

1-benzyl-3,5-bis[(1S)-1-methoxyethyl]-1,2,4-triazole (PubChem CID 102034682) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-benzyl-3,5-bis[(1S)-1-methoxyethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-benzyl-3,5-bis[(1S)-1-methoxyethyl]-1,2,4-triazole
PubChem CID102034682
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name1-benzyl-3,5-bis[(1S)-1-methoxyethyl]-1,2,4-triazole
SMILESCO[C@@H](C)c1nc([C@H](C)OC)n(Cc2ccccc2)n1
InChIInChI=1S/C15H21N3O2/c1-11(19-3)14-16-15(12(2)20-4)18(17-14)10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3/t11-,12-/m0/s1
InChIKeyPSBLPNWGAMAJNY-RYUDHWBXSA-N
XLogP2.74
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-bis[(1S)-1-methoxyethyl]-1,2,4-triazole?
The IUPAC name of 1-benzyl-3,5-bis[(1S)-1-methoxyethyl]-1,2,4-triazole (CID 102034682) is 1-benzyl-3,5-bis[(1S)-1-methoxyethyl]-1,2,4-triazole.
What is the SMILES notation for 1-benzyl-3,5-bis[(1S)-1-methoxyethyl]-1,2,4-triazole?
The canonical SMILES for 1-benzyl-3,5-bis[(1S)-1-methoxyethyl]-1,2,4-triazole is CO[C@@H](C)c1nc([C@H](C)OC)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3,5-bis[(1S)-1-methoxyethyl]-1,2,4-triazole?
The InChIKey is PSBLPNWGAMAJNY-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11(19-3)14-16-15(12(2)20-4)18(17-14)10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of 1-benzyl-3,5-bis[(1S)-1-methoxyethyl]-1,2,4-triazole?
1-benzyl-3,5-bis[(1S)-1-methoxyethyl]-1,2,4-triazole has a molecular weight of 275.35 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-bis[(1S)-1-methoxyethyl]-1,2,4-triazole is sourced from PubChem (CID 102034682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).