(5-benzoyl-1-phenyl-4,5-dihydrotriazol-4-yl)-phenylmethanone

C22H17N3O2 — CID 71393898

IUPAC(5-benzoyl-1-phenyl-4,5-dihydrotriazol-4-yl)-phenylmethanone
SMILESO=C(c1ccccc1)C1N=NN(c2ccccc2)C1C(=O)c1ccccc1
InChIInChI=1S/C22H17N3O2/c26-21(16-10-4-1-5-11-16)19-20(22(27)17-12-6-2-7-13-17)25(24-23-19)18-14-8-3-9-15-18/h1-15,19-20H
InChIKeyBXOQFUJGBGHVHK-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.38
Rot. Bonds5

About (5-benzoyl-1-phenyl-4,5-dihydrotriazol-4-yl)-phenylmethanone

(5-benzoyl-1-phenyl-4,5-dihydrotriazol-4-yl)-phenylmethanone (PubChem CID 71393898) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is (5-benzoyl-1-phenyl-4,5-dihydrotriazol-4-yl)-phenylmethanone.

Molecular Properties

Compound Name(5-benzoyl-1-phenyl-4,5-dihydrotriazol-4-yl)-phenylmethanone
PubChem CID71393898
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name(5-benzoyl-1-phenyl-4,5-dihydrotriazol-4-yl)-phenylmethanone
SMILESO=C(c1ccccc1)C1N=NN(c2ccccc2)C1C(=O)c1ccccc1
InChIInChI=1S/C22H17N3O2/c26-21(16-10-4-1-5-11-16)19-20(22(27)17-12-6-2-7-13-17)25(24-23-19)18-14-8-3-9-15-18/h1-15,19-20H
InChIKeyBXOQFUJGBGHVHK-UHFFFAOYSA-N
XLogP4.38
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-benzoyl-1-phenyl-4,5-dihydrotriazol-4-yl)-phenylmethanone?
The IUPAC name of (5-benzoyl-1-phenyl-4,5-dihydrotriazol-4-yl)-phenylmethanone (CID 71393898) is (5-benzoyl-1-phenyl-4,5-dihydrotriazol-4-yl)-phenylmethanone.
What is the SMILES notation for (5-benzoyl-1-phenyl-4,5-dihydrotriazol-4-yl)-phenylmethanone?
The canonical SMILES for (5-benzoyl-1-phenyl-4,5-dihydrotriazol-4-yl)-phenylmethanone is O=C(c1ccccc1)C1N=NN(c2ccccc2)C1C(=O)c1ccccc1.
What is the InChIKey of (5-benzoyl-1-phenyl-4,5-dihydrotriazol-4-yl)-phenylmethanone?
The InChIKey is BXOQFUJGBGHVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c26-21(16-10-4-1-5-11-16)19-20(22(27)17-12-6-2-7-13-17)25(24-23-19)18-14-8-3-9-15-18/h1-15,19-20H.
What are the key properties of (5-benzoyl-1-phenyl-4,5-dihydrotriazol-4-yl)-phenylmethanone?
(5-benzoyl-1-phenyl-4,5-dihydrotriazol-4-yl)-phenylmethanone has a molecular weight of 355.40 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoyl-1-phenyl-4,5-dihydrotriazol-4-yl)-phenylmethanone is sourced from PubChem (CID 71393898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).