5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole

C15H11N5O5 — CID 53264632

IUPAC5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1
InChIInChI=1S/C15H11N5O5/c21-19(22)11-3-1-10(2-4-11)15-16-14(17-18-15)9-25-13-7-5-12(6-8-13)20(23)24/h1-8H,9H2,(H,16,17,18)
InChIKeyWYEGLXAHVKEMOQ-UHFFFAOYSA-N
MW341.28 g/mol
LogP2.87
Rot. Bonds6

About 5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole

5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole (PubChem CID 53264632) has the molecular formula C15H11N5O5 and a molecular weight of 341.28 g/mol. Its IUPAC name is 5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole
PubChem CID53264632
Molecular FormulaC15H11N5O5
Molecular Weight341.28 g/mol
Exact Mass341.08
IUPAC Name5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1
InChIInChI=1S/C15H11N5O5/c21-19(22)11-3-1-10(2-4-11)15-16-14(17-18-15)9-25-13-7-5-12(6-8-13)20(23)24/h1-8H,9H2,(H,16,17,18)
InChIKeyWYEGLXAHVKEMOQ-UHFFFAOYSA-N
XLogP2.87
TPSA137.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
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

5-[(4-nitrophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 53264626
5-(chloromethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 79600549
5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 43826594
3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
CID 66487064
4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 53264640
3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
CID 66487127
5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
CID 43826463
5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
CID 43826467
5-[(4-tert-butylphenoxy)methyl]-3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazole
CID 43826469
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
(S)-[5-[(4-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine
CID 97287228
5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 46398110

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole (CID 53264632) is 5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole is O=[N+]([O-])c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1.
What is the InChIKey of 5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole?
The InChIKey is WYEGLXAHVKEMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O5/c21-19(22)11-3-1-10(2-4-11)15-16-14(17-18-15)9-25-13-7-5-12(6-8-13)20(23)24/h1-8H,9H2,(H,16,17,18).
What are the key properties of 5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole?
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole has a molecular weight of 341.28 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 53264632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).