2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

C10H10BrN5O — CID 79719718

IUPAC2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESNc1cc(Br)ccc1C(=O)NCc1ncn[nH]1
InChIInChI=1S/C10H10BrN5O/c11-6-1-2-7(8(12)3-6)10(17)13-4-9-14-5-15-16-9/h1-3,5H,4,12H2,(H,13,17)(H,14,15,16)
InChIKeyPFKNLJJCWVHQSG-UHFFFAOYSA-N
MW296.13 g/mol
LogP1.08
Rot. Bonds3

About 2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 79719718) has the molecular formula C10H10BrN5O and a molecular weight of 296.13 g/mol. Its IUPAC name is 2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID79719718
Molecular FormulaC10H10BrN5O
Molecular Weight296.13 g/mol
Exact Mass295.01
IUPAC Name2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESNc1cc(Br)ccc1C(=O)NCc1ncn[nH]1
InChIInChI=1S/C10H10BrN5O/c11-6-1-2-7(8(12)3-6)10(17)13-4-9-14-5-15-16-9/h1-3,5H,4,12H2,(H,13,17)(H,14,15,16)
InChIKeyPFKNLJJCWVHQSG-UHFFFAOYSA-N
XLogP1.08
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide 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-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)benzamide
CID 103925236
2-amino-4,5-dimethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 61118251
2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 104878265
5-amino-2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 61117794
2-amino-4-bromo-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 79723692
2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 103854320
3-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 86785577
3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-5-carboxamide
CID 64525878
5-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
CID 55021438
2-amino-4-bromo-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 79721449
3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 115549169
2-amino-4-bromo-N-[(4-chlorophenyl)methyl]benzamide
CID 79714993

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of 2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 79719718) is 2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for 2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for 2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is Nc1cc(Br)ccc1C(=O)NCc1ncn[nH]1.
What is the InChIKey of 2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is PFKNLJJCWVHQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN5O/c11-6-1-2-7(8(12)3-6)10(17)13-4-9-14-5-15-16-9/h1-3,5H,4,12H2,(H,13,17)(H,14,15,16).
What are the key properties of 2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 296.13 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 79719718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).