1-[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone

C24H23N5O2 — CID 2234055

IUPAC1-[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)n1nc(NCc2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C24H23N5O2/c30-22(18-31-21-14-8-3-9-15-21)29-24(26-17-20-12-6-2-7-13-20)27-23(28-29)25-16-19-10-4-1-5-11-19/h1-15H,16-18H2,(H2,25,26,27,28)
InChIKeyKFBAILGURINDQC-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.22
Rot. Bonds9

About 1-[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone

1-[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone (PubChem CID 2234055) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone
PubChem CID2234055
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name1-[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)n1nc(NCc2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C24H23N5O2/c30-22(18-31-21-14-8-3-9-15-21)29-24(26-17-20-12-6-2-7-13-20)27-23(28-29)25-16-19-10-4-1-5-11-19/h1-15H,16-18H2,(H2,25,26,27,28)
InChIKeyKFBAILGURINDQC-UHFFFAOYSA-N
XLogP4.22
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone (CID 2234055) is 1-[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)n1nc(NCc2ccccc2)nc1NCc1ccccc1.
What is the InChIKey of 1-[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone?
The InChIKey is KFBAILGURINDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c30-22(18-31-21-14-8-3-9-15-21)29-24(26-17-20-12-6-2-7-13-20)27-23(28-29)25-16-19-10-4-1-5-11-19/h1-15H,16-18H2,(H2,25,26,27,28).
What are the key properties of 1-[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone?
1-[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone has a molecular weight of 413.48 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 2234055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).