5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide

C21H20N6O5 — CID 55797238

IUPAC5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N6O5/c1-14-19(23-24-26(14)17-6-3-7-18(13-17)27(30)31)20(28)22-16-5-2-4-15(12-16)21(29)25-8-10-32-11-9-25/h2-7,12-13H,8-11H2,1H3,(H,22,28)
InChIKeyPILIFMAYNFIZPG-UHFFFAOYSA-N
MW436.43 g/mol
LogP2.21
Rot. Bonds5

About 5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide

5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 55797238) has the molecular formula C21H20N6O5 and a molecular weight of 436.43 g/mol. Its IUPAC name is 5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID55797238
Molecular FormulaC21H20N6O5
Molecular Weight436.43 g/mol
Exact Mass436.15
IUPAC Name5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N6O5/c1-14-19(23-24-26(14)17-6-3-7-18(13-17)27(30)31)20(28)22-16-5-2-4-15(12-16)21(29)25-8-10-32-11-9-25/h2-7,12-13H,8-11H2,1H3,(H,22,28)
InChIKeyPILIFMAYNFIZPG-UHFFFAOYSA-N
XLogP2.21
TPSA132.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 52.21
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-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55906179
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide
CID 16651348
5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide
CID 137278277
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 112809128
5-methyl-1-(3-nitrophenyl)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]triazole-4-carboxamide
CID 55762611
5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55846970
1-(3-methoxyphenyl)-5-methyl-N-(3-morpholin-4-ylphenyl)triazole-4-carboxamide
CID 55952566
4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119216974
N-(5-bromo-2-methylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55804504

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide (CID 55797238) is 5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide is Cc1c(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is PILIFMAYNFIZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O5/c1-14-19(23-24-26(14)17-6-3-7-18(13-17)27(30)31)20(28)22-16-5-2-4-15(12-16)21(29)25-8-10-32-11-9-25/h2-7,12-13H,8-11H2,1H3,(H,22,28).
What are the key properties of 5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide?
5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 436.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 55797238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).