N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

C21H22FN5O3 — CID 55783339

IUPACN-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NC(c2ccc(F)cc2)C(C)(C)C)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22FN5O3/c1-13-18(24-25-26(13)16-6-5-7-17(12-16)27(29)30)20(28)23-19(21(2,3)4)14-8-10-15(22)11-9-14/h5-12,19H,1-4H3,(H,23,28)
InChIKeyMOLUIMUGGBQGAZ-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.14
Rot. Bonds5

About N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 55783339) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID55783339
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC NameN-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NC(c2ccc(F)cc2)C(C)(C)C)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22FN5O3/c1-13-18(24-25-26(13)16-6-5-7-17(12-16)27(29)30)20(28)23-19(21(2,3)4)14-8-10-15(22)11-9-14/h5-12,19H,1-4H3,(H,23,28)
InChIKeyMOLUIMUGGBQGAZ-UHFFFAOYSA-N
XLogP4.14
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55657669
N-(1-amino-2,4-dimethylpentan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119599415
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 119667499
N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55672725
N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119642537
5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide
CID 3683852

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (CID 55783339) is N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is Cc1c(C(=O)NC(c2ccc(F)cc2)C(C)(C)C)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is MOLUIMUGGBQGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-13-18(24-25-26(13)16-6-5-7-17(12-16)27(29)30)20(28)23-19(21(2,3)4)14-8-10-15(22)11-9-14/h5-12,19H,1-4H3,(H,23,28).
What are the key properties of N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 55783339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).