5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide

C19H20N8O3 — CID 55803031

IUPAC5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCCN(c3ncccn3)C2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N8O3/c1-13-17(23-24-26(13)15-6-2-7-16(11-15)27(29)30)18(28)22-14-5-3-10-25(12-14)19-20-8-4-9-21-19/h2,4,6-9,11,14H,3,5,10,12H2,1H3,(H,22,28)
InChIKeyZZGHMHYIXCYPIQ-UHFFFAOYSA-N
MW408.42 g/mol
LogP1.67
Rot. Bonds5

About 5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide

5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide (PubChem CID 55803031) has the molecular formula C19H20N8O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide
PubChem CID55803031
Molecular FormulaC19H20N8O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCCN(c3ncccn3)C2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N8O3/c1-13-17(23-24-26(13)15-6-2-7-16(11-15)27(29)30)18(28)22-14-5-3-10-25(12-14)19-20-8-4-9-21-19/h2,4,6-9,11,14H,3,5,10,12H2,1H3,(H,22,28)
InChIKeyZZGHMHYIXCYPIQ-UHFFFAOYSA-N
XLogP1.67
TPSA131.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 51.67
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

N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119458149
5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide
CID 55978279
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55513129
N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 78842312
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
5-methyl-1-(4-methylphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)triazole-4-carboxamide
CID 55872567
5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
[3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119397603
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 120539086
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55657669
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 55890576

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide (CID 55803031) is 5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide is Cc1c(C(=O)NC2CCCN(c3ncccn3)C2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide?
The InChIKey is ZZGHMHYIXCYPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O3/c1-13-17(23-24-26(13)15-6-2-7-16(11-15)27(29)30)18(28)22-14-5-3-10-25(12-14)19-20-8-4-9-21-19/h2,4,6-9,11,14H,3,5,10,12H2,1H3,(H,22,28).
What are the key properties of 5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide?
5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide is sourced from PubChem (CID 55803031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).