2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid

C17H19N5O5 — CID 120545921

IUPAC2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)CCCCC1C(=O)O
InChIInChI=1S/C17H19N5O5/c1-17(8-3-2-7-13(17)16(24)25)18-15(23)14-10-21(20-19-14)11-5-4-6-12(9-11)22(26)27/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,18,23)(H,24,25)
InChIKeySDLZGFPRPJERHF-UHFFFAOYSA-N
MW373.37 g/mol
LogP1.94
Rot. Bonds5

About 2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid

2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120545921) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120545921
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Name2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)CCCCC1C(=O)O
InChIInChI=1S/C17H19N5O5/c1-17(8-3-2-7-13(17)16(24)25)18-15(23)14-10-21(20-19-14)11-5-4-6-12(9-11)22(26)27/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,18,23)(H,24,25)
InChIKeySDLZGFPRPJERHF-UHFFFAOYSA-N
XLogP1.94
TPSA140.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 120545921) is 2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid is CC1(NC(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)CCCCC1C(=O)O.
What is the InChIKey of 2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is SDLZGFPRPJERHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5/c1-17(8-3-2-7-13(17)16(24)25)18-15(23)14-10-21(20-19-14)11-5-4-6-12(9-11)22(26)27/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,18,23)(H,24,25).
What are the key properties of 2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 373.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120545921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).