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

C15H12N4O3 — CID 66487173

IUPAC3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESO=[N+]([O-])c1ccc(Cc2nc(-c3cccc(O)c3)n[nH]2)cc1
InChIInChI=1S/C15H12N4O3/c20-13-3-1-2-11(9-13)15-16-14(17-18-15)8-10-4-6-12(7-5-10)19(21)22/h1-7,9,20H,8H2,(H,16,17,18)
InChIKeyPKXNJDYUVAMGCH-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.68
Rot. Bonds4

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

3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 66487173) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID66487173
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESO=[N+]([O-])c1ccc(Cc2nc(-c3cccc(O)c3)n[nH]2)cc1
InChIInChI=1S/C15H12N4O3/c20-13-3-1-2-11(9-13)15-16-14(17-18-15)8-10-4-6-12(7-5-10)19(21)22/h1-7,9,20H,8H2,(H,16,17,18)
InChIKeyPKXNJDYUVAMGCH-UHFFFAOYSA-N
XLogP2.68
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 66487757
3-(4-nitrophenyl)phenol
CID 15743438
5-(chloromethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 79600549
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 53264632
3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 43826555
5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 43826594
3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 66487223
5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569318
3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 66487081
3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569233
3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135489804

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol (CID 66487173) is 3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol is O=[N+]([O-])c1ccc(Cc2nc(-c3cccc(O)c3)n[nH]2)cc1.
What is the InChIKey of 3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is PKXNJDYUVAMGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c20-13-3-1-2-11(9-13)15-16-14(17-18-15)8-10-4-6-12(7-5-10)19(21)22/h1-7,9,20H,8H2,(H,16,17,18).
What are the key properties of 3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 296.29 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 66487173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).