3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one

C9H8N4O3 — CID 135489804

IUPAC3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C9H8N4O3/c14-9-10-8(11-12-9)5-6-1-3-7(4-2-6)13(15)16/h1-4H,5H2,(H2,10,11,12,14)
InChIKeyLSBKXAKAWCNZNU-UHFFFAOYSA-N
MW220.19 g/mol
LogP0.60
Rot. Bonds3

About 3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135489804) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135489804
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Name3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C9H8N4O3/c14-9-10-8(11-12-9)5-6-1-3-7(4-2-6)13(15)16/h1-4H,5H2,(H2,10,11,12,14)
InChIKeyLSBKXAKAWCNZNU-UHFFFAOYSA-N
XLogP0.60
TPSA104.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135667644
3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 66487223
3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 66487081
2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride
CID 131874324
2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole
CID 90695997
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 66487173
(S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97287115
5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxylic acid
CID 75360707
5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28888266
2-[(4-nitrophenyl)methyl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 126477109
2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
CID 59106721

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 135489804) is 3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(Cc2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of 3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is LSBKXAKAWCNZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c14-9-10-8(11-12-9)5-6-1-3-7(4-2-6)13(15)16/h1-4H,5H2,(H2,10,11,12,14).
What are the key properties of 3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 220.19 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135489804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).