3-(benzotriazol-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one

C19H21N5O — CID 653134

IUPAC3-(benzotriazol-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESO=C(CCn1nnc2ccccc21)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H21N5O/c25-19(10-11-24-18-9-5-4-8-17(18)20-21-24)23-14-12-22(13-15-23)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyBYQVYWPLPNBNJP-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.17
Rot. Bonds4

About 3-(benzotriazol-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one

3-(benzotriazol-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 653134) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID653134
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name3-(benzotriazol-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESO=C(CCn1nnc2ccccc21)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H21N5O/c25-19(10-11-24-18-9-5-4-8-17(18)20-21-24)23-14-12-22(13-15-23)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyBYQVYWPLPNBNJP-UHFFFAOYSA-N
XLogP2.17
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(benzotriazol-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 653134) is 3-(benzotriazol-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one is O=C(CCn1nnc2ccccc21)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-(benzotriazol-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is BYQVYWPLPNBNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c25-19(10-11-24-18-9-5-4-8-17(18)20-21-24)23-14-12-22(13-15-23)16-6-2-1-3-7-16/h1-9H,10-15H2.
What are the key properties of 3-(benzotriazol-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
3-(benzotriazol-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 335.41 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 653134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).