(1-methylbenzotriazol-5-yl)-(4-phenylpiperazin-1-yl)methanone

C18H19N5O — CID 976394

IUPAC(1-methylbenzotriazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
SMILESCn1nnc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIInChI=1S/C18H19N5O/c1-21-17-8-7-14(13-16(17)19-20-21)18(24)23-11-9-22(10-12-23)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
InChIKeyIXERITXKDIAQIC-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.93
Rot. Bonds2

About (1-methylbenzotriazol-5-yl)-(4-phenylpiperazin-1-yl)methanone

(1-methylbenzotriazol-5-yl)-(4-phenylpiperazin-1-yl)methanone (PubChem CID 976394) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is (1-methylbenzotriazol-5-yl)-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(1-methylbenzotriazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
PubChem CID976394
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name(1-methylbenzotriazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
SMILESCn1nnc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIInChI=1S/C18H19N5O/c1-21-17-8-7-14(13-16(17)19-20-21)18(24)23-11-9-22(10-12-23)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
InChIKeyIXERITXKDIAQIC-UHFFFAOYSA-N
XLogP1.93
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylbenzotriazol-5-yl)-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of (1-methylbenzotriazol-5-yl)-(4-phenylpiperazin-1-yl)methanone (CID 976394) is (1-methylbenzotriazol-5-yl)-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (1-methylbenzotriazol-5-yl)-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (1-methylbenzotriazol-5-yl)-(4-phenylpiperazin-1-yl)methanone is Cn1nnc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc21.
What is the InChIKey of (1-methylbenzotriazol-5-yl)-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is IXERITXKDIAQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-21-17-8-7-14(13-16(17)19-20-21)18(24)23-11-9-22(10-12-23)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3.
What are the key properties of (1-methylbenzotriazol-5-yl)-(4-phenylpiperazin-1-yl)methanone?
(1-methylbenzotriazol-5-yl)-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 321.38 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzotriazol-5-yl)-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 976394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).