5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide

C20H21N7O3 — CID 55978279

IUPAC5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccnc2N2CCCCC2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N7O3/c1-14-18(23-24-26(14)15-7-5-8-16(13-15)27(29)30)20(28)22-17-9-6-10-21-19(17)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12H2,1H3,(H,22,28)
InChIKeyGVHAMFLRBMJZLL-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.12
Rot. Bonds5

About 5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide

5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide (PubChem CID 55978279) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide
PubChem CID55978279
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccnc2N2CCCCC2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N7O3/c1-14-18(23-24-26(14)15-7-5-8-16(13-15)27(29)30)20(28)22-17-9-6-10-21-19(17)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12H2,1H3,(H,22,28)
InChIKeyGVHAMFLRBMJZLL-UHFFFAOYSA-N
XLogP3.12
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide
CID 55803031
N-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 78891546
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N-(5-bromo-2-methylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55804504
5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide
CID 55675132
1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 120539086
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 78842312
5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide
CID 137278277
5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089503

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide (CID 55978279) is 5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide is Cc1c(C(=O)Nc2cccnc2N2CCCCC2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide?
The InChIKey is GVHAMFLRBMJZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-14-18(23-24-26(14)15-7-5-8-16(13-15)27(29)30)20(28)22-17-9-6-10-21-19(17)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12H2,1H3,(H,22,28).
What are the key properties of 5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide?
5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide is sourced from PubChem (CID 55978279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).