1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

C21H21ClN6O3 — CID 122195194

IUPAC1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21ClN6O3/c22-18-8-6-17(7-9-18)20(16-4-2-1-3-5-16)26-12-10-25(11-13-26)19(29)14-27-15-23-21(24-27)28(30)31/h1-9,15,20H,10-14H2
InChIKeyLWTTWFRFPHBGHN-UHFFFAOYSA-N
MW440.89 g/mol
LogP2.77
Rot. Bonds6

About 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 122195194) has the molecular formula C21H21ClN6O3 and a molecular weight of 440.89 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID122195194
Molecular FormulaC21H21ClN6O3
Molecular Weight440.89 g/mol
Exact Mass440.14
IUPAC Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21ClN6O3/c22-18-8-6-17(7-9-18)20(16-4-2-1-3-5-16)26-12-10-25(11-13-26)19(29)14-27-15-23-21(24-27)28(30)31/h1-9,15,20H,10-14H2
InChIKeyLWTTWFRFPHBGHN-UHFFFAOYSA-N
XLogP2.77
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.77
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 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (CID 122195194) is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is LWTTWFRFPHBGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O3/c22-18-8-6-17(7-9-18)20(16-4-2-1-3-5-16)26-12-10-25(11-13-26)19(29)14-27-15-23-21(24-27)28(30)31/h1-9,15,20H,10-14H2.
What are the key properties of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 440.89 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 122195194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).