2-[(4-nitrophenyl)methyl]-3H-1,2,4-triazol-4-amine;hydrobromide

C9H12BrN5O2 — CID 174925660

IUPAC2-[(4-nitrophenyl)methyl]-3H-1,2,4-triazol-4-amine;hydrobromide
SMILESBr.NN1C=NN(Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C9H11N5O2.BrH/c10-12-6-11-13(7-12)5-8-1-3-9(4-2-8)14(15)16;/h1-4,6H,5,7,10H2;1H
InChIKeyJHXNYKBTRHDHMV-UHFFFAOYSA-N
MW302.13 g/mol
LogP1.06
Rot. Bonds3

About 2-[(4-nitrophenyl)methyl]-3H-1,2,4-triazol-4-amine;hydrobromide

2-[(4-nitrophenyl)methyl]-3H-1,2,4-triazol-4-amine;hydrobromide (PubChem CID 174925660) has the molecular formula C9H12BrN5O2 and a molecular weight of 302.13 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-3H-1,2,4-triazol-4-amine;hydrobromide.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-3H-1,2,4-triazol-4-amine;hydrobromide
PubChem CID174925660
Molecular FormulaC9H12BrN5O2
Molecular Weight302.13 g/mol
Exact Mass301.02
IUPAC Name2-[(4-nitrophenyl)methyl]-3H-1,2,4-triazol-4-amine;hydrobromide
SMILESBr.NN1C=NN(Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C9H11N5O2.BrH/c10-12-6-11-13(7-12)5-8-1-3-9(4-2-8)14(15)16;/h1-4,6H,5,7,10H2;1H
InChIKeyJHXNYKBTRHDHMV-UHFFFAOYSA-N
XLogP1.06
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
5-carbamoyl-1-[(4-nitrophenyl)methyl]-2H-imidazol-2-ylium-4-olate
CID 88715429
4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine
CID 67708049
(3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952246
1-[(4-nitrophenyl)methyl]azetidin-3-ol
CID 63282077
1-ethyl-4-nitrobenzene;tungsten
CID 58858101
5-nitro-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 36991794
N,N,4-trimethyl-1-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 126830526
1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate
CID 70634202
2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide
CID 23459275
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate
CID 172815172

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-3H-1,2,4-triazol-4-amine;hydrobromide?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-3H-1,2,4-triazol-4-amine;hydrobromide (CID 174925660) is 2-[(4-nitrophenyl)methyl]-3H-1,2,4-triazol-4-amine;hydrobromide.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-3H-1,2,4-triazol-4-amine;hydrobromide?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-3H-1,2,4-triazol-4-amine;hydrobromide is Br.NN1C=NN(Cc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-3H-1,2,4-triazol-4-amine;hydrobromide?
The InChIKey is JHXNYKBTRHDHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2.BrH/c10-12-6-11-13(7-12)5-8-1-3-9(4-2-8)14(15)16;/h1-4,6H,5,7,10H2;1H.
What are the key properties of 2-[(4-nitrophenyl)methyl]-3H-1,2,4-triazol-4-amine;hydrobromide?
2-[(4-nitrophenyl)methyl]-3H-1,2,4-triazol-4-amine;hydrobromide has a molecular weight of 302.13 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-3H-1,2,4-triazol-4-amine;hydrobromide is sourced from PubChem (CID 174925660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).