N-(2,3-dichlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide

C12H11Cl2N5O3 — CID 5056533

IUPACN-(2,3-dichlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C12H11Cl2N5O3/c13-8-3-1-4-9(11(8)14)16-10(20)5-2-6-18-7-15-12(17-18)19(21)22/h1,3-4,7H,2,5-6H2,(H,16,20)
InChIKeyCHBVYLPVFFVJGB-UHFFFAOYSA-N
MW344.16 g/mol
LogP2.91
Rot. Bonds6

About N-(2,3-dichlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide

N-(2,3-dichlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (PubChem CID 5056533) has the molecular formula C12H11Cl2N5O3 and a molecular weight of 344.16 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
PubChem CID5056533
Molecular FormulaC12H11Cl2N5O3
Molecular Weight344.16 g/mol
Exact Mass343.02
IUPAC NameN-(2,3-dichlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C12H11Cl2N5O3/c13-8-3-1-4-9(11(8)14)16-10(20)5-2-6-18-7-15-12(17-18)19(21)22/h1,3-4,7H,2,5-6H2,(H,16,20)
InChIKeyCHBVYLPVFFVJGB-UHFFFAOYSA-N
XLogP2.91
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(3-chloro-2-methylphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5002102
N-(3,4-dichlorophenyl)-3-(1H-tetrazol-1-yl)propanamide
CID 1511453
N-(3,4-dichlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 757113
N-(3-chloro-4-fluorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5002100
N-(2,4-dichlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056535
N-(3-chlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 22422620
1-[4-(3,4-Dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 122195185
N-(4-chlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056532
N-(2,4-difluorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 757119
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 2980866
N-(3-chloro-4-fluorophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 3111024
N-(2-chloro-4-nitrophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 3104819

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(2,3-dichlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (CID 5056533) is N-(2,3-dichlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of N-(2,3-dichlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The InChIKey is CHBVYLPVFFVJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N5O3/c13-8-3-1-4-9(11(8)14)16-10(20)5-2-6-18-7-15-12(17-18)19(21)22/h1,3-4,7H,2,5-6H2,(H,16,20).
What are the key properties of N-(2,3-dichlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
N-(2,3-dichlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide has a molecular weight of 344.16 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 5056533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).