[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C22H26N8O3 — CID 31858108

IUPAC[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3nnn(-c4cccc([N+](=O)[O-])c4)c3C)CC2)nc(C(C)C)n1
InChIInChI=1S/C22H26N8O3/c1-14(2)21-23-15(3)12-19(24-21)27-8-10-28(11-9-27)22(31)20-16(4)29(26-25-20)17-6-5-7-18(13-17)30(32)33/h5-7,12-14H,8-11H2,1-4H3
InChIKeyVOCCJSLELRLQMN-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.67
Rot. Bonds5

About [5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone

[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 31858108) has the molecular formula C22H26N8O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is [5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID31858108
Molecular FormulaC22H26N8O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3nnn(-c4cccc([N+](=O)[O-])c4)c3C)CC2)nc(C(C)C)n1
InChIInChI=1S/C22H26N8O3/c1-14(2)21-23-15(3)12-19(24-21)27-8-10-28(11-9-27)22(31)20-16(4)29(26-25-20)17-6-5-7-18(13-17)30(32)33/h5-7,12-14H,8-11H2,1-4H3
InChIKeyVOCCJSLELRLQMN-UHFFFAOYSA-N
XLogP2.67
TPSA123.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 112809128
2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55607637
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 31768948
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 55884201
4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide
CID 86855251
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119637985
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 55515876
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 55433262
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 55516329
N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide
CID 55515638
[3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119397603
[2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride
CID 119436670

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 31858108) is [5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1cc(N2CCN(C(=O)c3nnn(-c4cccc([N+](=O)[O-])c4)c3C)CC2)nc(C(C)C)n1.
What is the InChIKey of [5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is VOCCJSLELRLQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3/c1-14(2)21-23-15(3)12-19(24-21)27-8-10-28(11-9-27)22(31)20-16(4)29(26-25-20)17-6-5-7-18(13-17)30(32)33/h5-7,12-14H,8-11H2,1-4H3.
What are the key properties of [5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 450.50 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 31858108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).