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

C24H28N6O3 — CID 31768948

IUPAC[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccc(C(C)C)cc3)CC2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H28N6O3/c1-17(2)20-9-7-19(8-10-20)16-27-11-13-28(14-12-27)24(31)23-18(3)29(26-25-23)21-5-4-6-22(15-21)30(32)33/h4-10,15,17H,11-14,16H2,1-3H3
InChIKeyNDYPRKPAJMCCRE-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.57
Rot. Bonds6

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

[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 31768948) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is [5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID31768948
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccc(C(C)C)cc3)CC2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H28N6O3/c1-17(2)20-9-7-19(8-10-20)16-27-11-13-28(14-12-27)24(31)23-18(3)29(26-25-23)21-5-4-6-22(15-21)30(32)33/h4-10,15,17H,11-14,16H2,1-3H3
InChIKeyNDYPRKPAJMCCRE-UHFFFAOYSA-N
XLogP3.57
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.57
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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Related Compounds

2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55607637
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 112809128
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 31858108
N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide
CID 55515638
[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 55876005
5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55846970
[5-methyl-1-(3-methylphenyl)triazol-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55857703
[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 38043269
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 55515876
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119637985
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 55516329

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone (CID 31768948) is [5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(Cc3ccc(C(C)C)cc3)CC2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is NDYPRKPAJMCCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-17(2)20-9-7-19(8-10-20)16-27-11-13-28(14-12-27)24(31)23-18(3)29(26-25-23)21-5-4-6-22(15-21)30(32)33/h4-10,15,17H,11-14,16H2,1-3H3.
What are the key properties of [5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 448.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 31768948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).