2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

C11H11ClN6O3 — CID 107200611

IUPAC2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)NCCc1ncn[nH]1
InChIInChI=1S/C11H11ClN6O3/c12-8-4-6(18(20)21)3-7(10(8)13)11(19)14-2-1-9-15-5-16-17-9/h3-5H,1-2,13H2,(H,14,19)(H,15,16,17)
InChIKeyWGVCMZBHYUDMMQ-UHFFFAOYSA-N
MW310.70 g/mol
LogP0.92
Rot. Bonds5

About 2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 107200611) has the molecular formula C11H11ClN6O3 and a molecular weight of 310.70 g/mol. Its IUPAC name is 2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
PubChem CID107200611
Molecular FormulaC11H11ClN6O3
Molecular Weight310.70 g/mol
Exact Mass310.06
IUPAC Name2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)NCCc1ncn[nH]1
InChIInChI=1S/C11H11ClN6O3/c12-8-4-6(18(20)21)3-7(10(8)13)11(19)14-2-1-9-15-5-16-17-9/h3-5H,1-2,13H2,(H,14,19)(H,15,16,17)
InChIKeyWGVCMZBHYUDMMQ-UHFFFAOYSA-N
XLogP0.92
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 50.92
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'}

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Related Compounds

5-nitro-2-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyridine-3-carboxamide
CID 64547433
5-amino-2-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64517582
2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 115694355
2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 115931273
2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
CID 107200383
2-amino-3-chloro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 107200381
2-amino-3-chloro-N-(2-cyclobutylethyl)-5-nitrobenzamide
CID 107200833
2-amino-3-chloro-N-methyl-5-nitrobenzamide
CID 107199890
2-amino-3-chloro-N-cyclobutyl-5-nitrobenzamide
CID 107200431
3-amino-2,5-difluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 107121133
1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 64529459
3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103725336

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The IUPAC name of 2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 107200611) is 2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The canonical SMILES for 2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)NCCc1ncn[nH]1.
What is the InChIKey of 2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The InChIKey is WGVCMZBHYUDMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN6O3/c12-8-4-6(18(20)21)3-7(10(8)13)11(19)14-2-1-9-15-5-16-17-9/h3-5H,1-2,13H2,(H,14,19)(H,15,16,17).
What are the key properties of 2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide has a molecular weight of 310.70 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 107200611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).