methyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate

C11H10N4O4 — CID 69209378

IUPACmethyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncnn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10N4O4/c1-19-11(16)10-12-7-13-14(10)6-8-2-4-9(5-3-8)15(17)18/h2-5,7H,6H2,1H3
InChIKeyVPBLHTDKXNIWQO-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.02
Rot. Bonds4

About methyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate

methyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 69209378) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is methyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate
PubChem CID69209378
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Namemethyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncnn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10N4O4/c1-19-11(16)10-12-7-13-14(10)6-8-2-4-9(5-3-8)15(17)18/h2-5,7H,6H2,1H3
InChIKeyVPBLHTDKXNIWQO-UHFFFAOYSA-N
XLogP1.02
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.02
H-Bond Donors ≤ 50
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'}

Analyze methyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate
CID 172815172
dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate
CID 169191319
[1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol
CID 82204131
(4-nitrophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063853
methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate
CID 69435489
3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl 2-[2-(4-nitrophenyl)acetyl]benzoate
CID 71393749
N-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 41247957
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 2-[[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,2,4-triazole-3-carboxylate
CID 67324457

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate (CID 69209378) is methyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncnn1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is VPBLHTDKXNIWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c1-19-11(16)10-12-7-13-14(10)6-8-2-4-9(5-3-8)15(17)18/h2-5,7H,6H2,1H3.
What are the key properties of methyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate?
methyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 262.23 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 69209378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).