[4-(4-methylphenyl)piperazin-1-yl]-[4-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methanone

C21H22N6O3 — CID 163368252

IUPAC[4-(4-methylphenyl)piperazin-1-yl]-[4-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3ccc(Cn4cnc([N+](=O)[O-])n4)cc3)CC2)cc1
InChIInChI=1S/C21H22N6O3/c1-16-2-8-19(9-3-16)24-10-12-25(13-11-24)20(28)18-6-4-17(5-7-18)14-26-15-22-21(23-26)27(29)30/h2-9,15H,10-14H2,1H3
InChIKeyWVUYVHGZTQDFRS-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.51
Rot. Bonds5

About [4-(4-methylphenyl)piperazin-1-yl]-[4-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methanone

[4-(4-methylphenyl)piperazin-1-yl]-[4-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methanone (PubChem CID 163368252) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is [4-(4-methylphenyl)piperazin-1-yl]-[4-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)piperazin-1-yl]-[4-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methanone
PubChem CID163368252
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name[4-(4-methylphenyl)piperazin-1-yl]-[4-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3ccc(Cn4cnc([N+](=O)[O-])n4)cc3)CC2)cc1
InChIInChI=1S/C21H22N6O3/c1-16-2-8-19(9-3-16)24-10-12-25(13-11-24)20(28)18-6-4-17(5-7-18)14-26-15-22-21(23-26)27(29)30/h2-9,15H,10-14H2,1H3
InChIKeyWVUYVHGZTQDFRS-UHFFFAOYSA-N
XLogP2.51
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 [4-(4-methylphenyl)piperazin-1-yl]-[4-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methanone?
The IUPAC name of [4-(4-methylphenyl)piperazin-1-yl]-[4-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methanone (CID 163368252) is [4-(4-methylphenyl)piperazin-1-yl]-[4-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [4-(4-methylphenyl)piperazin-1-yl]-[4-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [4-(4-methylphenyl)piperazin-1-yl]-[4-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methanone is Cc1ccc(N2CCN(C(=O)c3ccc(Cn4cnc([N+](=O)[O-])n4)cc3)CC2)cc1.
What is the InChIKey of [4-(4-methylphenyl)piperazin-1-yl]-[4-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methanone?
The InChIKey is WVUYVHGZTQDFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-16-2-8-19(9-3-16)24-10-12-25(13-11-24)20(28)18-6-4-17(5-7-18)14-26-15-22-21(23-26)27(29)30/h2-9,15H,10-14H2,1H3.
What are the key properties of [4-(4-methylphenyl)piperazin-1-yl]-[4-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methanone?
[4-(4-methylphenyl)piperazin-1-yl]-[4-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methanone has a molecular weight of 406.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)piperazin-1-yl]-[4-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 163368252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).