1-[(4-nitrophenyl)methyl]-1,2,4-triazole

C9H8N4O2 — CID 6482000

IUPAC1-[(4-nitrophenyl)methyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C9H8N4O2/c14-13(15)9-3-1-8(2-4-9)5-12-7-10-6-11-12/h1-4,6-7H,5H2
InChIKeyNVRYCUYVBBCXHT-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.23
Rot. Bonds3

About 1-[(4-nitrophenyl)methyl]-1,2,4-triazole

1-[(4-nitrophenyl)methyl]-1,2,4-triazole (PubChem CID 6482000) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-1,2,4-triazole
PubChem CID6482000
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name1-[(4-nitrophenyl)methyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C9H8N4O2/c14-13(15)9-3-1-8(2-4-9)5-12-7-10-6-11-12/h1-4,6-7H,5H2
InChIKeyNVRYCUYVBBCXHT-UHFFFAOYSA-N
XLogP1.23
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
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'}

Analyze 1-[(4-nitrophenyl)methyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-Nitrobenzylideneamino)-4H-1,2,4-triazole
CID 6858420
3-[(1H-1,2,4-triazol-1-yl)methyl]aniline
CID 6482004
1-(4-Aminobenzyl)-1,2,4-triazole
CID 821219
Nitro[1-benzyl(1,2,4-triazol-4-yl)]amine
CID 3674970
3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 2825224
(Z)-5-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
CID 6387587
[1-(3-iodo-4-aminobenzyl)-1H-1,2,4-triazole]
CID 11120110
1-[3-(3-Nitro-1,2,4-triazol-1-yl)propyl]-4-[4-(trifluoromethyl)phenyl]piperazine;dihydrochloride
CID 56655652
1-(4-Methylphenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;dihydrochloride
CID 72204370
1-[4-[(E)-2-nitroethenyl]phenyl]-1,2,4-triazole
CID 137727788
3-(methylthio)-N-(4-nitrobenzylidene)-4H-1,2,4-triazol-4-amine
CID 5343366
1,2,4-Triazole, 4-(4-nitrobenzylidenamino)-
CID 6858565

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-1,2,4-triazole?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-1,2,4-triazole (CID 6482000) is 1-[(4-nitrophenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-1,2,4-triazole is O=[N+]([O-])c1ccc(Cn2cncn2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-1,2,4-triazole?
The InChIKey is NVRYCUYVBBCXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c14-13(15)9-3-1-8(2-4-9)5-12-7-10-6-11-12/h1-4,6-7H,5H2.
What are the key properties of 1-[(4-nitrophenyl)methyl]-1,2,4-triazole?
1-[(4-nitrophenyl)methyl]-1,2,4-triazole has a molecular weight of 204.19 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 6482000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).