4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide

C20H24N8O3 — CID 133359607

IUPAC4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
SMILESCc1cc(N2CCN(c3ccc(C(=O)NC(C)C)cc3[N+](=O)[O-])CC2)n2ncnc2n1
InChIInChI=1S/C20H24N8O3/c1-13(2)23-19(29)15-4-5-16(17(11-15)28(30)31)25-6-8-26(9-7-25)18-10-14(3)24-20-21-12-22-27(18)20/h4-5,10-13H,6-9H2,1-3H3,(H,23,29)
InChIKeyCIIWWGWSFNZXCI-UHFFFAOYSA-N
MW424.47 g/mol
LogP1.81
Rot. Bonds5

About 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide

4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 133359607) has the molecular formula C20H24N8O3 and a molecular weight of 424.47 g/mol. Its IUPAC name is 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
PubChem CID133359607
Molecular FormulaC20H24N8O3
Molecular Weight424.47 g/mol
Exact Mass424.20
IUPAC Name4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
SMILESCc1cc(N2CCN(c3ccc(C(=O)NC(C)C)cc3[N+](=O)[O-])CC2)n2ncnc2n1
InChIInChI=1S/C20H24N8O3/c1-13(2)23-19(29)15-4-5-16(17(11-15)28(30)31)25-6-8-26(9-7-25)18-10-14(3)24-20-21-12-22-27(18)20/h4-5,10-13H,6-9H2,1-3H3,(H,23,29)
InChIKeyCIIWWGWSFNZXCI-UHFFFAOYSA-N
XLogP1.81
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
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-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133272250
4-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133281421
3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide
CID 133306141
4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30019503
4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133354982
4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 35919851
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122051881
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide (CID 133359607) is 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide is Cc1cc(N2CCN(c3ccc(C(=O)NC(C)C)cc3[N+](=O)[O-])CC2)n2ncnc2n1.
What is the InChIKey of 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is CIIWWGWSFNZXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O3/c1-13(2)23-19(29)15-4-5-16(17(11-15)28(30)31)25-6-8-26(9-7-25)18-10-14(3)24-20-21-12-22-27(18)20/h4-5,10-13H,6-9H2,1-3H3,(H,23,29).
What are the key properties of 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 424.47 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 133359607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).