methyl 4-[[4-nitro-N-(1,2,4-triazol-4-yl)anilino]methyl]benzoate

C17H15N5O4 — CID 22905799

IUPACmethyl 4-[[4-nitro-N-(1,2,4-triazol-4-yl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccc([N+](=O)[O-])cc2)n2cnnc2)cc1
InChIInChI=1S/C17H15N5O4/c1-26-17(23)14-4-2-13(3-5-14)10-21(20-11-18-19-12-20)15-6-8-16(9-7-15)22(24)25/h2-9,11-12H,10H2,1H3
InChIKeyZCTFIGPYDWHPPW-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.44
Rot. Bonds6

About methyl 4-[[4-nitro-N-(1,2,4-triazol-4-yl)anilino]methyl]benzoate

methyl 4-[[4-nitro-N-(1,2,4-triazol-4-yl)anilino]methyl]benzoate (PubChem CID 22905799) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is methyl 4-[[4-nitro-N-(1,2,4-triazol-4-yl)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-nitro-N-(1,2,4-triazol-4-yl)anilino]methyl]benzoate
PubChem CID22905799
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC Namemethyl 4-[[4-nitro-N-(1,2,4-triazol-4-yl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccc([N+](=O)[O-])cc2)n2cnnc2)cc1
InChIInChI=1S/C17H15N5O4/c1-26-17(23)14-4-2-13(3-5-14)10-21(20-11-18-19-12-20)15-6-8-16(9-7-15)22(24)25/h2-9,11-12H,10H2,1H3
InChIKeyZCTFIGPYDWHPPW-UHFFFAOYSA-N
XLogP2.44
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 132533381
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
N-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazol-4-amine
CID 10613848
methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate
CID 132533382
methyl 3-[(4-nitrophenyl)methyl]benzoate
CID 58869357
N-(4-nitrophenyl)-N-(quinolin-2-ylmethyl)-1,2,4-triazol-4-amine
CID 67587937
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 158867774
methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23916563
methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate
CID 27120016
4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate
CID 161044982

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-nitro-N-(1,2,4-triazol-4-yl)anilino]methyl]benzoate?
The IUPAC name of methyl 4-[[4-nitro-N-(1,2,4-triazol-4-yl)anilino]methyl]benzoate (CID 22905799) is methyl 4-[[4-nitro-N-(1,2,4-triazol-4-yl)anilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-nitro-N-(1,2,4-triazol-4-yl)anilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-nitro-N-(1,2,4-triazol-4-yl)anilino]methyl]benzoate is COC(=O)c1ccc(CN(c2ccc([N+](=O)[O-])cc2)n2cnnc2)cc1.
What is the InChIKey of methyl 4-[[4-nitro-N-(1,2,4-triazol-4-yl)anilino]methyl]benzoate?
The InChIKey is ZCTFIGPYDWHPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4/c1-26-17(23)14-4-2-13(3-5-14)10-21(20-11-18-19-12-20)15-6-8-16(9-7-15)22(24)25/h2-9,11-12H,10H2,1H3.
What are the key properties of methyl 4-[[4-nitro-N-(1,2,4-triazol-4-yl)anilino]methyl]benzoate?
methyl 4-[[4-nitro-N-(1,2,4-triazol-4-yl)anilino]methyl]benzoate has a molecular weight of 353.34 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-nitro-N-(1,2,4-triazol-4-yl)anilino]methyl]benzoate is sourced from PubChem (CID 22905799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).