[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyltriazol-4-yl)methanone

C20H19ClN6O3 — CID 70683796

IUPAC[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyltriazol-4-yl)methanone
SMILESCc1nnn(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C20H19ClN6O3/c1-14-19(26(23-22-14)15-5-3-2-4-6-15)20(28)25-11-9-24(10-12-25)18-8-7-16(27(29)30)13-17(18)21/h2-8,13H,9-12H2,1H3
InChIKeyQCALZDZQKXORIQ-UHFFFAOYSA-N
MW426.86 g/mol
LogP3.10
Rot. Bonds4

About [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyltriazol-4-yl)methanone

[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyltriazol-4-yl)methanone (PubChem CID 70683796) has the molecular formula C20H19ClN6O3 and a molecular weight of 426.86 g/mol. Its IUPAC name is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyltriazol-4-yl)methanone
PubChem CID70683796
Molecular FormulaC20H19ClN6O3
Molecular Weight426.86 g/mol
Exact Mass426.12
IUPAC Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyltriazol-4-yl)methanone
SMILESCc1nnn(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C20H19ClN6O3/c1-14-19(26(23-22-14)15-5-3-2-4-6-15)20(28)25-11-9-24(10-12-25)18-8-7-16(27(29)30)13-17(18)21/h2-8,13H,9-12H2,1H3
InChIKeyQCALZDZQKXORIQ-UHFFFAOYSA-N
XLogP3.10
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyltriazol-4-yl)methanone?
The IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyltriazol-4-yl)methanone (CID 70683796) is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyltriazol-4-yl)methanone.
What is the SMILES notation for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyltriazol-4-yl)methanone?
The canonical SMILES for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyltriazol-4-yl)methanone is Cc1nnn(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyltriazol-4-yl)methanone?
The InChIKey is QCALZDZQKXORIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O3/c1-14-19(26(23-22-14)15-5-3-2-4-6-15)20(28)25-11-9-24(10-12-25)18-8-7-16(27(29)30)13-17(18)21/h2-8,13H,9-12H2,1H3.
What are the key properties of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyltriazol-4-yl)methanone?
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyltriazol-4-yl)methanone has a molecular weight of 426.86 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 70683796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).