5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide

C23H26N6O3 — CID 55846970

IUPAC5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(CN3CCC(C)CC3)cc2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H26N6O3/c1-16-10-12-27(13-11-16)15-18-6-8-19(9-7-18)24-23(30)22-17(2)28(26-25-22)20-4-3-5-21(14-20)29(31)32/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,30)
InChIKeyLZKLIFKECBVUQB-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.97
Rot. Bonds6

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

5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 55846970) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID55846970
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(CN3CCC(C)CC3)cc2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H26N6O3/c1-16-10-12-27(13-11-16)15-18-6-8-19(9-7-18)24-23(30)22-17(2)28(26-25-22)20-4-3-5-21(14-20)29(31)32/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,30)
InChIKeyLZKLIFKECBVUQB-UHFFFAOYSA-N
XLogP3.97
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]triazole-4-carboxamide
CID 55912526
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55906179
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55513129
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 31768948
5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide
CID 137278277
1-[[4-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]phenyl]methyl]piperidine-3-carboxamide
CID 56507902
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide
CID 16651348
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide (CID 55846970) is 5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(CN3CCC(C)CC3)cc2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is LZKLIFKECBVUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-16-10-12-27(13-11-16)15-18-6-8-19(9-7-18)24-23(30)22-17(2)28(26-25-22)20-4-3-5-21(14-20)29(31)32/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,30).
What are the key properties of 5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide?
5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 55846970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).