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

C17H19N5O5 — CID 120539960

IUPAC1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C17H19N5O5/c1-20(17(16(24)25)8-3-2-4-9-17)15(23)14-11-21(19-18-14)12-6-5-7-13(10-12)22(26)27/h5-7,10-11H,2-4,8-9H2,1H3,(H,24,25)
InChIKeyMHGCGLWDHJLMKO-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.04
Rot. Bonds5

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

1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120539960) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is 1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120539960
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Name1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C17H19N5O5/c1-20(17(16(24)25)8-3-2-4-9-17)15(23)14-11-21(19-18-14)12-6-5-7-13(10-12)22(26)27/h5-7,10-11H,2-4,8-9H2,1H3,(H,24,25)
InChIKeyMHGCGLWDHJLMKO-UHFFFAOYSA-N
XLogP2.04
TPSA131.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.04
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

N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide
CID 126833761
1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 120539896
3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256204
N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide
CID 46546081
2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120545921
1-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120689992
1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167190
N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 120826695
1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide
CID 119453027
[3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119492160
1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide
CID 119513445
1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride
CID 119463346

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 120539960) is 1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid is CN(C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is MHGCGLWDHJLMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5/c1-20(17(16(24)25)8-3-2-4-9-17)15(23)14-11-21(19-18-14)12-6-5-7-13(10-12)22(26)27/h5-7,10-11H,2-4,8-9H2,1H3,(H,24,25).
What are the key properties of 1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 373.37 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).