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4-(3,5-dimethylphenyl)-N-(2-hydroxy-1,2,4-benzotriazin-3-ylidene)piperazine-1-carboxamide

C20H22N6O2 — CID 70148422

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(3,5-dimethylphenyl)-N-(2-hydroxy-1,2,4-benzotriazin-3-ylidene)piperazine-1-carboxamide
SMILESCc1cc(C)cc(N2CCN(C(=O)N=c3nc4ccccc4nn3O)CC2)c1
InChIInChI=1S/C20H22N6O2/c1-14-11-15(2)13-16(12-14)24-7-9-25(10-8-24)20(27)22-19-21-17-5-3-4-6-18(17)23-26(19)28/h3-6,11-13,28H,7-10H2,1-2H3
InChIKeyIQPBHNCYXJFZCJ-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.13
Rot. Bonds1

About 4-(3,5-dimethylphenyl)-N-(2-hydroxy-1,2,4-benzotriazin-3-ylidene)piperazine-1-carboxamide

4-(3,5-dimethylphenyl)-N-(2-hydroxy-1,2,4-benzotriazin-3-ylidene)piperazine-1-carboxamide (PubChem CID 70148422) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-N-(2-hydroxy-1,2,4-benzotriazin-3-ylidene)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-N-(2-hydroxy-1,2,4-benzotriazin-3-ylidene)piperazine-1-carboxamide
PubChem CID70148422
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name4-(3,5-dimethylphenyl)-N-(2-hydroxy-1,2,4-benzotriazin-3-ylidene)piperazine-1-carboxamide
SMILESCc1cc(C)cc(N2CCN(C(=O)N=c3nc4ccccc4nn3O)CC2)c1
InChIInChI=1S/C20H22N6O2/c1-14-11-15(2)13-16(12-14)24-7-9-25(10-8-24)20(27)22-19-21-17-5-3-4-6-18(17)23-26(19)28/h3-6,11-13,28H,7-10H2,1-2H3
InChIKeyIQPBHNCYXJFZCJ-UHFFFAOYSA-N
XLogP2.13
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)-N-(2-hydroxy-1,2,4-benzotriazin-3-ylidene)piperazine-1-carboxamide?
The IUPAC name of 4-(3,5-dimethylphenyl)-N-(2-hydroxy-1,2,4-benzotriazin-3-ylidene)piperazine-1-carboxamide (CID 70148422) is 4-(3,5-dimethylphenyl)-N-(2-hydroxy-1,2,4-benzotriazin-3-ylidene)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-N-(2-hydroxy-1,2,4-benzotriazin-3-ylidene)piperazine-1-carboxamide?
The canonical SMILES for 4-(3,5-dimethylphenyl)-N-(2-hydroxy-1,2,4-benzotriazin-3-ylidene)piperazine-1-carboxamide is Cc1cc(C)cc(N2CCN(C(=O)N=c3nc4ccccc4nn3O)CC2)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-N-(2-hydroxy-1,2,4-benzotriazin-3-ylidene)piperazine-1-carboxamide?
The InChIKey is IQPBHNCYXJFZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-14-11-15(2)13-16(12-14)24-7-9-25(10-8-24)20(27)22-19-21-17-5-3-4-6-18(17)23-26(19)28/h3-6,11-13,28H,7-10H2,1-2H3.
What are the key properties of 4-(3,5-dimethylphenyl)-N-(2-hydroxy-1,2,4-benzotriazin-3-ylidene)piperazine-1-carboxamide?
4-(3,5-dimethylphenyl)-N-(2-hydroxy-1,2,4-benzotriazin-3-ylidene)piperazine-1-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)-N-(2-hydroxy-1,2,4-benzotriazin-3-ylidene)piperazine-1-carboxamide is sourced from PubChem (CID 70148422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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