N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide

C15H9ClN6O5 — CID 55337238

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide
SMILESO=C(Nc1cc(Cl)ccc1-n1cncn1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClN6O5/c16-10-1-2-14(20-8-17-7-18-20)13(5-10)19-15(23)9-3-11(21(24)25)6-12(4-9)22(26)27/h1-8H,(H,19,23)
InChIKeyVLFPHBWYYHBXSR-UHFFFAOYSA-N
MW388.73 g/mol
LogP2.99
Rot. Bonds5

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide (PubChem CID 55337238) has the molecular formula C15H9ClN6O5 and a molecular weight of 388.73 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide
PubChem CID55337238
Molecular FormulaC15H9ClN6O5
Molecular Weight388.73 g/mol
Exact Mass388.03
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide
SMILESO=C(Nc1cc(Cl)ccc1-n1cncn1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClN6O5/c16-10-1-2-14(20-8-17-7-18-20)13(5-10)19-15(23)9-3-11(21(24)25)6-12(4-9)22(26)27/h1-8H,(H,19,23)
InChIKeyVLFPHBWYYHBXSR-UHFFFAOYSA-N
XLogP2.99
TPSA146.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.73
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2,5-dichloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 31527228
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-phenylbenzamide
CID 16549214
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide
CID 17427318
5-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-fluorobenzamide
CID 18090214
5-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 31527286
3,6-dichloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]pyridine-2-carboxamide
CID 31402196
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 9204418
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-dichloroanilino)acetamide
CID 37474179
4,5-dibromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 31527323
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylfuran-3-carboxamide
CID 78808953
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide
CID 25494519
3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide
CID 17405243

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide (CID 55337238) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide is O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide?
The InChIKey is VLFPHBWYYHBXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN6O5/c16-10-1-2-14(20-8-17-7-18-20)13(5-10)19-15(23)9-3-11(21(24)25)6-12(4-9)22(26)27/h1-8H,(H,19,23).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide has a molecular weight of 388.73 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 55337238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).