methyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate

C10H8N4O4 — CID 1483725

IUPACmethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8N4O4/c1-18-10(15)7-2-3-8(9(4-7)14(16)17)13-6-11-5-12-13/h2-6H,1H3
InChIKeyKZFMQWPQIKIILW-UHFFFAOYSA-N
MW248.20 g/mol
LogP0.96
Rot. Bonds3

About methyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate

methyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 1483725) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is methyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
PubChem CID1483725
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Namemethyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8N4O4/c1-18-10(15)7-2-3-8(9(4-7)14(16)17)13-6-11-5-12-13/h2-6H,1H3
InChIKeyKZFMQWPQIKIILW-UHFFFAOYSA-N
XLogP0.96
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 50.96
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'}

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Related Compounds

3-Nitro-4-(1H-1,2,4-triazol-1-yl)benzoic acid
CID 2060096
4-(1-Imidazolyl)-3,5-dinitrobenzoic acid methyl ester
CID 4594066
methyl 3-fluoro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate
CID 3789519
Methyl 3,5-dinitro-4-(1,2,4-triazol-1-yl)benzoate
CID 3123599
methyl 4-(3-chloro-1H-1,2,4-triazol-1-yl)-3-fluorobenzenecarboxylate
CID 4362936
methyl 4-(1H-1,2,3,4-tetrazol-1-yl)benzoate
CID 4771133
ethyl 4-(1H-tetrazol-1-yl)benzoate
CID 826844
2-Methylprop-2-enyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate
CID 71988301
Methyl 4-(1,2,4-triazol-1-yl)-2-trifluoromethylbenzoate
CID 18795041
Ethyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate
CID 124506079
ethyl 4-{[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]amino}benzoate
CID 680873
Methyl 3-nitro-5-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 16796912

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of methyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate (CID 1483725) is methyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for methyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for methyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate is COC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is KZFMQWPQIKIILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4/c1-18-10(15)7-2-3-8(9(4-7)14(16)17)13-6-11-5-12-13/h2-6H,1H3.
What are the key properties of methyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate?
methyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 248.20 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 1483725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).