benzotriazol-1-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C18H19N5O2 — CID 71460497

IUPACbenzotriazol-1-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)n3nnc4ccccc43)CC2)cc1
InChIInChI=1S/C18H19N5O2/c1-25-15-8-6-14(7-9-15)21-10-12-22(13-11-21)18(24)23-17-5-3-2-4-16(17)19-20-23/h2-9H,10-13H2,1H3
InChIKeyWBLSKAVQMQRVDJ-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.23
Rot. Bonds2

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

benzotriazol-1-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 71460497) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is benzotriazol-1-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID71460497
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Namebenzotriazol-1-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)n3nnc4ccccc43)CC2)cc1
InChIInChI=1S/C18H19N5O2/c1-25-15-8-6-14(7-9-15)21-10-12-22(13-11-21)18(24)23-17-5-3-2-4-16(17)19-20-23/h2-9H,10-13H2,1H3
InChIKeyWBLSKAVQMQRVDJ-UHFFFAOYSA-N
XLogP2.23
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of benzotriazol-1-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 71460497) is benzotriazol-1-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for benzotriazol-1-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)n3nnc4ccccc43)CC2)cc1.
What is the InChIKey of benzotriazol-1-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is WBLSKAVQMQRVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-25-15-8-6-14(7-9-15)21-10-12-22(13-11-21)18(24)23-17-5-3-2-4-16(17)19-20-23/h2-9H,10-13H2,1H3.
What are the key properties of benzotriazol-1-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
benzotriazol-1-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 337.38 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 71460497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).