5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide

C21H22N6O3 — CID 37288309

IUPAC5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCCCC3)cc2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N6O3/c1-15-20(23-24-26(15)18-6-5-7-19(14-18)27(29)30)21(28)22-16-8-10-17(11-9-16)25-12-3-2-4-13-25/h5-11,14H,2-4,12-13H2,1H3,(H,22,28)
InChIKeyZIOINMNTURHPGO-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.73
Rot. Bonds5

About 5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide

5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide (PubChem CID 37288309) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
PubChem CID37288309
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCCCC3)cc2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N6O3/c1-15-20(23-24-26(15)18-6-5-7-19(14-18)27(29)30)21(28)22-16-8-10-17(11-9-16)25-12-3-2-4-13-25/h5-11,14H,2-4,12-13H2,1H3,(H,22,28)
InChIKeyZIOINMNTURHPGO-UHFFFAOYSA-N
XLogP3.73
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
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

5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 60527463
5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide
CID 55978279
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55906179
5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55846970
5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide
CID 137278277
5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55797238
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55657669
1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide
CID 16651348
1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 120539086
1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)pyrazole-3-carboxamide
CID 46437483

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide (CID 37288309) is 5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(N3CCCCC3)cc2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide?
The InChIKey is ZIOINMNTURHPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-15-20(23-24-26(15)18-6-5-7-19(14-18)27(29)30)21(28)22-16-8-10-17(11-9-16)25-12-3-2-4-13-25/h5-11,14H,2-4,12-13H2,1H3,(H,22,28).
What are the key properties of 5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide?
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 37288309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).