5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide

C22H24N6O4 — CID 55906179

IUPAC5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(CCN3CCOCC3)cc2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H24N6O4/c1-16-21(24-25-27(16)19-3-2-4-20(15-19)28(30)31)22(29)23-18-7-5-17(6-8-18)9-10-26-11-13-32-14-12-26/h2-8,15H,9-14H2,1H3,(H,23,29)
InChIKeyXCAFZJWCWFAKEY-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.61
Rot. Bonds7

About 5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide

5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 55906179) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID55906179
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(CCN3CCOCC3)cc2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H24N6O4/c1-16-21(24-25-27(16)19-3-2-4-20(15-19)28(30)31)22(29)23-18-7-5-17(6-8-18)9-10-26-11-13-32-14-12-26/h2-8,15H,9-14H2,1H3,(H,23,29)
InChIKeyXCAFZJWCWFAKEY-UHFFFAOYSA-N
XLogP2.61
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.61
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-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55846970
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55797238
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55657669
5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide
CID 137278277
2-(dimethylamino)-N-[4-(2-morpholin-4-ylethyl)phenyl]-5-nitrobenzamide
CID 55906043
5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
CID 31753634
3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide
CID 55905910
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide (CID 55906179) is 5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(CCN3CCOCC3)cc2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is XCAFZJWCWFAKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-16-21(24-25-27(16)19-3-2-4-20(15-19)28(30)31)22(29)23-18-7-5-17(6-8-18)9-10-26-11-13-32-14-12-26/h2-8,15H,9-14H2,1H3,(H,23,29).
What are the key properties of 5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide?
5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 436.47 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 55906179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).