benzotriazol-1-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone

C18H19N5O — CID 71462206

IUPACbenzotriazol-1-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)n2nnc3ccccc32)CC1
InChIInChI=1S/C18H19N5O/c1-14-6-2-4-8-16(14)21-10-12-22(13-11-21)18(24)23-17-9-5-3-7-15(17)19-20-23/h2-9H,10-13H2,1H3
InChIKeyIYULEYZAESYWCI-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.53
Rot. Bonds1

About benzotriazol-1-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone

benzotriazol-1-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 71462206) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is benzotriazol-1-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID71462206
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Namebenzotriazol-1-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)n2nnc3ccccc32)CC1
InChIInChI=1S/C18H19N5O/c1-14-6-2-4-8-16(14)21-10-12-22(13-11-21)18(24)23-17-9-5-3-7-15(17)19-20-23/h2-9H,10-13H2,1H3
InChIKeyIYULEYZAESYWCI-UHFFFAOYSA-N
XLogP2.53
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.53
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-(2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of benzotriazol-1-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 71462206) is benzotriazol-1-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for benzotriazol-1-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone is Cc1ccccc1N1CCN(C(=O)n2nnc3ccccc32)CC1.
What is the InChIKey of benzotriazol-1-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is IYULEYZAESYWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-14-6-2-4-8-16(14)21-10-12-22(13-11-21)18(24)23-17-9-5-3-7-15(17)19-20-23/h2-9H,10-13H2,1H3.
What are the key properties of benzotriazol-1-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone?
benzotriazol-1-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 321.38 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 71462206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).