1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid

C18H21N5O5 — CID 120539086

IUPAC1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
SMILESCc1c(C(=O)NC2(C(=O)O)CCCCCC2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N5O5/c1-12-15(16(24)19-18(17(25)26)9-4-2-3-5-10-18)20-21-22(12)13-7-6-8-14(11-13)23(27)28/h6-8,11H,2-5,9-10H2,1H3,(H,19,24)(H,25,26)
InChIKeyGCEBUHHNVQFGOX-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.39
Rot. Bonds5

About 1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid

1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 120539086) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is 1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
PubChem CID120539086
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Name1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
SMILESCc1c(C(=O)NC2(C(=O)O)CCCCCC2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N5O5/c1-12-15(16(24)19-18(17(25)26)9-4-2-3-5-10-18)20-21-22(12)13-7-6-8-14(11-13)23(27)28/h6-8,11H,2-5,9-10H2,1H3,(H,19,24)(H,25,26)
InChIKeyGCEBUHHNVQFGOX-UHFFFAOYSA-N
XLogP2.39
TPSA140.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
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

1-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 120539004
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
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
N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119642537
5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide
CID 55978279
4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
CID 119253698
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241
5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide
CID 137278277

Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid (CID 120539086) is 1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid is Cc1c(C(=O)NC2(C(=O)O)CCCCCC2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is GCEBUHHNVQFGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5/c1-12-15(16(24)19-18(17(25)26)9-4-2-3-5-10-18)20-21-22(12)13-7-6-8-14(11-13)23(27)28/h6-8,11H,2-5,9-10H2,1H3,(H,19,24)(H,25,26).
What are the key properties of 1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid?
1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 387.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120539086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).