methyl 3-nitro-5-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]benzoate

C18H12F3N5O5 — CID 16796912

IUPACmethyl 3-nitro-5-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H12F3N5O5/c1-31-17(28)11-4-10(5-13(6-11)26(29)30)16(27)24-14-7-12(18(19,20)21)2-3-15(14)25-9-22-8-23-25/h2-9H,1H3,(H,24,27)
InChIKeyPORWJMOYPFBZJX-UHFFFAOYSA-N
MW435.32 g/mol
LogP3.23
Rot. Bonds5

About methyl 3-nitro-5-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]benzoate

methyl 3-nitro-5-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]benzoate (PubChem CID 16796912) has the molecular formula C18H12F3N5O5 and a molecular weight of 435.32 g/mol. Its IUPAC name is methyl 3-nitro-5-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
PubChem CID16796912
Molecular FormulaC18H12F3N5O5
Molecular Weight435.32 g/mol
Exact Mass435.08
IUPAC Namemethyl 3-nitro-5-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H12F3N5O5/c1-31-17(28)11-4-10(5-13(6-11)26(29)30)16(27)24-14-7-12(18(19,20)21)2-3-15(14)25-9-22-8-23-25/h2-9H,1H3,(H,24,27)
InChIKeyPORWJMOYPFBZJX-UHFFFAOYSA-N
XLogP3.23
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-nitro-5-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]benzoate (CID 16796912) is methyl 3-nitro-5-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]benzoate is COC(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]benzoate?
The InChIKey is PORWJMOYPFBZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O5/c1-31-17(28)11-4-10(5-13(6-11)26(29)30)16(27)24-14-7-12(18(19,20)21)2-3-15(14)25-9-22-8-23-25/h2-9H,1H3,(H,24,27).
What are the key properties of methyl 3-nitro-5-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]benzoate?
methyl 3-nitro-5-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]benzoate has a molecular weight of 435.32 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 16796912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).