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

C21H21ClN6O3 — CID 66551460

IUPAC[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-1-(2-methylphenyl)triazol-4-yl]methanone
SMILESCc1ccccc1-n1nnc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c1C
InChIInChI=1S/C21H21ClN6O3/c1-14-5-3-4-6-18(14)27-15(2)20(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
InChIKeySBFRXTPLOQOTBX-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.41
Rot. Bonds4

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

[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-1-(2-methylphenyl)triazol-4-yl]methanone (PubChem CID 66551460) 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-1-(2-methylphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-1-(2-methylphenyl)triazol-4-yl]methanone
PubChem CID66551460
Molecular FormulaC21H21ClN6O3
Molecular Weight440.89 g/mol
Exact Mass440.14
IUPAC Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-1-(2-methylphenyl)triazol-4-yl]methanone
SMILESCc1ccccc1-n1nnc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c1C
InChIInChI=1S/C21H21ClN6O3/c1-14-5-3-4-6-18(14)27-15(2)20(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
InChIKeySBFRXTPLOQOTBX-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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Related Compounds

[1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 66551848
1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone
CID 66551459
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone
CID 70688069
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 112809128
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 55884201
(3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2888815
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 2880547
(3-chloro-1-benzothiophen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2892825

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-1-(2-methylphenyl)triazol-4-yl]methanone?
The IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-1-(2-methylphenyl)triazol-4-yl]methanone (CID 66551460) is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-1-(2-methylphenyl)triazol-4-yl]methanone.
What is the SMILES notation for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-1-(2-methylphenyl)triazol-4-yl]methanone?
The canonical SMILES for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-1-(2-methylphenyl)triazol-4-yl]methanone is Cc1ccccc1-n1nnc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c1C.
What is the InChIKey of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-1-(2-methylphenyl)triazol-4-yl]methanone?
The InChIKey is SBFRXTPLOQOTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O3/c1-14-5-3-4-6-18(14)27-15(2)20(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-1-(2-methylphenyl)triazol-4-yl]methanone?
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-1-(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-1-(2-methylphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 66551460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).