2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide

C19H23N7O5 — CID 55607637

IUPAC2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCc1c(C(=O)N2CCN(C(=O)C(=O)NC(C)C)CC2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H23N7O5/c1-12(2)20-17(27)19(29)24-9-7-23(8-10-24)18(28)16-13(3)25(22-21-16)14-5-4-6-15(11-14)26(30)31/h4-6,11-12H,7-10H2,1-3H3,(H,20,27)
InChIKeyRVPXZMJDFIPBGB-UHFFFAOYSA-N
MW429.44 g/mol
LogP0.29
Rot. Bonds4

About 2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide

2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide (PubChem CID 55607637) has the molecular formula C19H23N7O5 and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
PubChem CID55607637
Molecular FormulaC19H23N7O5
Molecular Weight429.44 g/mol
Exact Mass429.18
IUPAC Name2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCc1c(C(=O)N2CCN(C(=O)C(=O)NC(C)C)CC2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H23N7O5/c1-12(2)20-17(27)19(29)24-9-7-23(8-10-24)18(28)16-13(3)25(22-21-16)14-5-4-6-15(11-14)26(30)31/h4-6,11-12H,7-10H2,1-3H3,(H,20,27)
InChIKeyRVPXZMJDFIPBGB-UHFFFAOYSA-N
XLogP0.29
TPSA143.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

[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-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 31768948
[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
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 55516329
[3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119397603
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 55515876
[2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride
CID 119436670
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119637985
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 55884201
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide (CID 55607637) is 2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide is Cc1c(C(=O)N2CCN(C(=O)C(=O)NC(C)C)CC2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The InChIKey is RVPXZMJDFIPBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O5/c1-12(2)20-17(27)19(29)24-9-7-23(8-10-24)18(28)16-13(3)25(22-21-16)14-5-4-6-15(11-14)26(30)31/h4-6,11-12H,7-10H2,1-3H3,(H,20,27).
What are the key properties of 2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide has a molecular weight of 429.44 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide is sourced from PubChem (CID 55607637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).