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

C21H21ClN6O3 — CID 70683798

IUPAC[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-methylphenyl)triazol-4-yl]methanone
SMILESCc1ccccc1-n1nnc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C21H21ClN6O3/c1-14-5-3-4-6-18(14)27-20(15(2)23-24-27)21(29)26-11-9-25(10-12-26)19-8-7-16(28(30)31)13-17(19)22/h3-8,13H,9-12H2,1-2H3
InChIKeyGZESGQLIMQMJPB-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.41
Rot. Bonds4

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

[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-methylphenyl)triazol-4-yl]methanone (PubChem CID 70683798) has the molecular formula C21H21ClN6O3 and a molecular weight of 440.89 g/mol. Its IUPAC name is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-methylphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-methylphenyl)triazol-4-yl]methanone
PubChem CID70683798
Molecular FormulaC21H21ClN6O3
Molecular Weight440.89 g/mol
Exact Mass440.14
IUPAC Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-methylphenyl)triazol-4-yl]methanone
SMILESCc1ccccc1-n1nnc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C21H21ClN6O3/c1-14-5-3-4-6-18(14)27-20(15(2)23-24-27)21(29)26-11-9-25(10-12-26)19-8-7-16(28(30)31)13-17(19)22/h3-8,13H,9-12H2,1-2H3
InChIKeyGZESGQLIMQMJPB-UHFFFAOYSA-N
XLogP3.41
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 53.41
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-(2-methylphenyl)triazol-4-yl]methanone?
The IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-methylphenyl)triazol-4-yl]methanone (CID 70683798) is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-methylphenyl)triazol-4-yl]methanone.
What is the SMILES notation for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-methylphenyl)triazol-4-yl]methanone?
The canonical SMILES for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-methylphenyl)triazol-4-yl]methanone is Cc1ccccc1-n1nnc(C)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-(2-methylphenyl)triazol-4-yl]methanone?
The InChIKey is GZESGQLIMQMJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O3/c1-14-5-3-4-6-18(14)27-20(15(2)23-24-27)21(29)26-11-9-25(10-12-26)19-8-7-16(28(30)31)13-17(19)22/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-methylphenyl)triazol-4-yl]methanone?
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-3-(2-methylphenyl)triazol-4-yl]methanone has a molecular weight of 440.89 g/mol, XLogP of 3.41, 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-(2-methylphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 70683798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).