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

C18H18N6O3 — CID 71451485

IUPACbenzotriazol-1-yl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)n1nnc2ccccc21
InChIInChI=1S/C18H18N6O3/c25-18(23-17-7-2-1-6-16(17)19-20-23)22-10-8-21(9-11-22)13-14-4-3-5-15(12-14)24(26)27/h1-7,12H,8-11,13H2
InChIKeyKVPRSLKRVLHJKI-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.13
Rot. Bonds3

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

benzotriazol-1-yl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 71451485) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is benzotriazol-1-yl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
PubChem CID71451485
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Namebenzotriazol-1-yl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)n1nnc2ccccc21
InChIInChI=1S/C18H18N6O3/c25-18(23-17-7-2-1-6-16(17)19-20-23)22-10-8-21(9-11-22)13-14-4-3-5-15(12-14)24(26)27/h1-7,12H,8-11,13H2
InChIKeyKVPRSLKRVLHJKI-UHFFFAOYSA-N
XLogP2.13
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of benzotriazol-1-yl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone (CID 71451485) is benzotriazol-1-yl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for benzotriazol-1-yl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone is O=C(N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is KVPRSLKRVLHJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c25-18(23-17-7-2-1-6-16(17)19-20-23)22-10-8-21(9-11-22)13-14-4-3-5-15(12-14)24(26)27/h1-7,12H,8-11,13H2.
What are the key properties of benzotriazol-1-yl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone?
benzotriazol-1-yl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 366.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 71451485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).