2,3-dichloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitrobenzamide

C10H7Cl2N5O3 — CID 107191806

IUPAC2,3-dichloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitrobenzamide
SMILESCc1nc(NC(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)n[nH]1
InChIInChI=1S/C10H7Cl2N5O3/c1-4-13-10(16-15-4)14-9(18)6-2-5(17(19)20)3-7(11)8(6)12/h2-3H,1H3,(H2,13,14,15,16,18)
InChIKeySVAZPIMFOIOCPT-UHFFFAOYSA-N
MW316.10 g/mol
LogP2.58
Rot. Bonds3

About 2,3-dichloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitrobenzamide

2,3-dichloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitrobenzamide (PubChem CID 107191806) has the molecular formula C10H7Cl2N5O3 and a molecular weight of 316.10 g/mol. Its IUPAC name is 2,3-dichloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2,3-dichloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitrobenzamide
PubChem CID107191806
Molecular FormulaC10H7Cl2N5O3
Molecular Weight316.10 g/mol
Exact Mass314.99
IUPAC Name2,3-dichloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitrobenzamide
SMILESCc1nc(NC(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)n[nH]1
InChIInChI=1S/C10H7Cl2N5O3/c1-4-13-10(16-15-4)14-9(18)6-2-5(17(19)20)3-7(11)8(6)12/h2-3H,1H3,(H2,13,14,15,16,18)
InChIKeySVAZPIMFOIOCPT-UHFFFAOYSA-N
XLogP2.58
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2,3-dichloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide
CID 107187504
2,3-dichloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 107191815
2,3-dichloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-nitrobenzamide
CID 107189533
2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide
CID 3276114
4-chloro-2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 103779385
2,3-dichloro-N-(4-chloro-3-pyridinyl)-5-nitrobenzamide
CID 107189329
2-chloro-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzamide
CID 9246363
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
CID 43546666
2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid
CID 107186409
2,3-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-5-nitrobenzamide
CID 107191723
N-(azetidin-3-yl)-2,3-dichloro-5-nitrobenzamide
CID 107192016
3-chloro-4-iodo-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 103736115

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitrobenzamide?
The IUPAC name of 2,3-dichloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitrobenzamide (CID 107191806) is 2,3-dichloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitrobenzamide.
What is the SMILES notation for 2,3-dichloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitrobenzamide?
The canonical SMILES for 2,3-dichloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitrobenzamide is Cc1nc(NC(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)n[nH]1.
What is the InChIKey of 2,3-dichloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitrobenzamide?
The InChIKey is SVAZPIMFOIOCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N5O3/c1-4-13-10(16-15-4)14-9(18)6-2-5(17(19)20)3-7(11)8(6)12/h2-3H,1H3,(H2,13,14,15,16,18).
What are the key properties of 2,3-dichloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitrobenzamide?
2,3-dichloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitrobenzamide has a molecular weight of 316.10 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitrobenzamide is sourced from PubChem (CID 107191806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).