3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol

C15H12N4O4 — CID 66487757

IUPAC3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESO=[N+]([O-])c1ccccc1OCc1nc(-c2cccc(O)c2)n[nH]1
InChIInChI=1S/C15H12N4O4/c20-11-5-3-4-10(8-11)15-16-14(17-18-15)9-23-13-7-2-1-6-12(13)19(21)22/h1-8,20H,9H2,(H,16,17,18)
InChIKeyMEULITVVFARHBN-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.66
Rot. Bonds5

About 3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol

3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 66487757) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID66487757
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESO=[N+]([O-])c1ccccc1OCc1nc(-c2cccc(O)c2)n[nH]1
InChIInChI=1S/C15H12N4O4/c20-11-5-3-4-10(8-11)15-16-14(17-18-15)9-23-13-7-2-1-6-12(13)19(21)22/h1-8,20H,9H2,(H,16,17,18)
InChIKeyMEULITVVFARHBN-UHFFFAOYSA-N
XLogP2.66
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 55825534
5-[(4-nitrophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 53264626
3-(3-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 9013448
3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 19657964
3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 28942061
8-methyl-2-[(2-nitrophenoxy)methyl]-3H-quinazolin-4-one
CID 135823962
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-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 53264632
3-[(2-nitrophenoxy)methyl]-5-phenyl-1,2-oxazole
CID 9013397
3-(4-tert-butylphenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
CID 66487127
3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole
CID 43831647

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol (CID 66487757) is 3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol is O=[N+]([O-])c1ccccc1OCc1nc(-c2cccc(O)c2)n[nH]1.
What is the InChIKey of 3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is MEULITVVFARHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4/c20-11-5-3-4-10(8-11)15-16-14(17-18-15)9-23-13-7-2-1-6-12(13)19(21)22/h1-8,20H,9H2,(H,16,17,18).
What are the key properties of 3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol?
3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 312.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 66487757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).