5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid

C11H10N4O4 — CID 62054202

IUPAC5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O4/c1-7-10(11(16)17)12-13-14(7)6-8-4-2-3-5-9(8)15(18)19/h2-5H,6H2,1H3,(H,16,17)
InChIKeyWOVATJWQKLSUIZ-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.24
Rot. Bonds4

About 5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid

5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid (PubChem CID 62054202) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is 5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid
PubChem CID62054202
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Name5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O4/c1-7-10(11(16)17)12-13-14(7)6-8-4-2-3-5-9(8)15(18)19/h2-5H,6H2,1H3,(H,16,17)
InChIKeyWOVATJWQKLSUIZ-UHFFFAOYSA-N
XLogP1.24
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.24
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

1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride
CID 70416921
1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid
CID 23354624
1-[(2-nitrophenyl)methyl]benzotriazole
CID 5132851
methyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate
CID 59583407
5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid
CID 79260716
5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381114
1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide
CID 25147853
1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 2794828
(2-nitrophenyl)methylcarbamic acid
CID 18621803
3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione
CID 136712315
2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid
CID 104825630
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 62053864

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid (CID 62054202) is 5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is WOVATJWQKLSUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c1-7-10(11(16)17)12-13-14(7)6-8-4-2-3-5-9(8)15(18)19/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid?
5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 262.23 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62054202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).