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

C9H8N4O2 — CID 23317335

IUPAC5-[(2-nitrophenyl)methyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1Cc1ncn[nH]1
InChIInChI=1S/C9H8N4O2/c14-13(15)8-4-2-1-3-7(8)5-9-10-6-11-12-9/h1-4,6H,5H2,(H,10,11,12)
InChIKeyLDFVLSTUBZNEEE-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.30
Rot. Bonds3

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

5-[(2-nitrophenyl)methyl]-1H-1,2,4-triazole (PubChem CID 23317335) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 5-[(2-nitrophenyl)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2-nitrophenyl)methyl]-1H-1,2,4-triazole
PubChem CID23317335
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name5-[(2-nitrophenyl)methyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1Cc1ncn[nH]1
InChIInChI=1S/C9H8N4O2/c14-13(15)8-4-2-1-3-7(8)5-9-10-6-11-12-9/h1-4,6H,5H2,(H,10,11,12)
InChIKeyLDFVLSTUBZNEEE-UHFFFAOYSA-N
XLogP1.30
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.30
H-Bond Donors ≤ 51
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
1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide
CID 62946479
3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)-7H-purine-2,6-dione
CID 18449444
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
5-[(2-nitrophenyl)methoxy]-1H-pyrazole
CID 53348295
2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 115931273
2-[(2-nitrophenyl)methyl]-4,5-dihydro-1H-imidazole
CID 10330581
2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 54883775
(2-nitrophenyl)methanol
CID 11923
4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine
CID 79882095
7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)purine-2,6-dione
CID 66996469
2-methoxy-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 81414361

Frequently Asked Questions

What is the IUPAC name of 5-[(2-nitrophenyl)methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2-nitrophenyl)methyl]-1H-1,2,4-triazole (CID 23317335) is 5-[(2-nitrophenyl)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2-nitrophenyl)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2-nitrophenyl)methyl]-1H-1,2,4-triazole is O=[N+]([O-])c1ccccc1Cc1ncn[nH]1.
What is the InChIKey of 5-[(2-nitrophenyl)methyl]-1H-1,2,4-triazole?
The InChIKey is LDFVLSTUBZNEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c14-13(15)8-4-2-1-3-7(8)5-9-10-6-11-12-9/h1-4,6H,5H2,(H,10,11,12).
What are the key properties of 5-[(2-nitrophenyl)methyl]-1H-1,2,4-triazole?
5-[(2-nitrophenyl)methyl]-1H-1,2,4-triazole has a molecular weight of 204.19 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-nitrophenyl)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 23317335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).