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

C10H10N6O3 — CID 115549169

IUPAC3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESNc1cccc(C(=O)NCc2ncn[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C10H10N6O3/c11-7-3-1-2-6(9(7)16(18)19)10(17)12-4-8-13-5-14-15-8/h1-3,5H,4,11H2,(H,12,17)(H,13,14,15)
InChIKeyFSFYFNVLKKCMND-UHFFFAOYSA-N
MW262.23 g/mol
LogP0.23
Rot. Bonds4

About 3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 115549169) has the molecular formula C10H10N6O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID115549169
Molecular FormulaC10H10N6O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESNc1cccc(C(=O)NCc2ncn[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C10H10N6O3/c11-7-3-1-2-6(9(7)16(18)19)10(17)12-4-8-13-5-14-15-8/h1-3,5H,4,11H2,(H,12,17)(H,13,14,15)
InChIKeyFSFYFNVLKKCMND-UHFFFAOYSA-N
XLogP0.23
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-2-nitro-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

3-amino-N-(1H-imidazol-5-ylmethyl)-2-nitrobenzamide
CID 115549231
5-hydrazinyl-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64525183
2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 115694355
3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide
CID 83115159
2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 54883775
3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide
CID 113333576
2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 79719718
2-amino-4,5-dimethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 61118251
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
5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide
CID 54883391
3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 115548618

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of 3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 115549169) is 3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for 3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for 3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is Nc1cccc(C(=O)NCc2ncn[nH]2)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is FSFYFNVLKKCMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O3/c11-7-3-1-2-6(9(7)16(18)19)10(17)12-4-8-13-5-14-15-8/h1-3,5H,4,11H2,(H,12,17)(H,13,14,15).
What are the key properties of 3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 262.23 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 115549169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).