benzotriazol-1-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone

C18H18ClN5O — CID 71458673

IUPACbenzotriazol-1-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(Cc2cccc(Cl)c2)CC1)n1nnc2ccccc21
InChIInChI=1S/C18H18ClN5O/c19-15-5-3-4-14(12-15)13-22-8-10-23(11-9-22)18(25)24-17-7-2-1-6-16(17)20-21-24/h1-7,12H,8-11,13H2
InChIKeyQQCWAELFGXREHO-UHFFFAOYSA-N
MW355.83 g/mol
LogP2.87
Rot. Bonds2

About benzotriazol-1-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone

benzotriazol-1-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 71458673) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is benzotriazol-1-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID71458673
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Namebenzotriazol-1-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(Cc2cccc(Cl)c2)CC1)n1nnc2ccccc21
InChIInChI=1S/C18H18ClN5O/c19-15-5-3-4-14(12-15)13-22-8-10-23(11-9-22)18(25)24-17-7-2-1-6-16(17)20-21-24/h1-7,12H,8-11,13H2
InChIKeyQQCWAELFGXREHO-UHFFFAOYSA-N
XLogP2.87
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of benzotriazol-1-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone (CID 71458673) is benzotriazol-1-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for benzotriazol-1-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone is O=C(N1CCN(Cc2cccc(Cl)c2)CC1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is QQCWAELFGXREHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c19-15-5-3-4-14(12-15)13-22-8-10-23(11-9-22)18(25)24-17-7-2-1-6-16(17)20-21-24/h1-7,12H,8-11,13H2.
What are the key properties of benzotriazol-1-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone?
benzotriazol-1-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 355.83 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 71458673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).