2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline

C10H10BrN5O2 — CID 133332004

IUPAC2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
SMILESCn1ncnc1CNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H10BrN5O2/c1-15-10(13-6-14-15)5-12-9-3-2-7(16(17)18)4-8(9)11/h2-4,6,12H,5H2,1H3
InChIKeyOTNPJXZGSLSLJX-UHFFFAOYSA-N
MW312.13 g/mol
LogP2.10
Rot. Bonds4

About 2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline

2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline (PubChem CID 133332004) has the molecular formula C10H10BrN5O2 and a molecular weight of 312.13 g/mol. Its IUPAC name is 2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
PubChem CID133332004
Molecular FormulaC10H10BrN5O2
Molecular Weight312.13 g/mol
Exact Mass311.00
IUPAC Name2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
SMILESCn1ncnc1CNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H10BrN5O2/c1-15-10(13-6-14-15)5-12-9-3-2-7(16(17)18)4-8(9)11/h2-4,6,12H,5H2,1H3
InChIKeyOTNPJXZGSLSLJX-UHFFFAOYSA-N
XLogP2.10
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 52.10
H-Bond Donors ≤ 51
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

2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 79579068
2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114555390
2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 133484874
5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 82708106
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133445565
2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66129353
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274
2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline
CID 115658462
2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
CID 64598369

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline (CID 133332004) is 2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline is Cn1ncnc1CNc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
The InChIKey is OTNPJXZGSLSLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN5O2/c1-15-10(13-6-14-15)5-12-9-3-2-7(16(17)18)4-8(9)11/h2-4,6,12H,5H2,1H3.
What are the key properties of 2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline has a molecular weight of 312.13 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 133332004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).