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

C12H12ClN5O3 — CID 22422620

IUPACN-(3-chlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc(Cl)c1
InChIInChI=1S/C12H12ClN5O3/c13-9-3-1-4-10(7-9)15-11(19)5-2-6-17-8-14-12(16-17)18(20)21/h1,3-4,7-8H,2,5-6H2,(H,15,19)
InChIKeyQBFVUIJDVLDFEZ-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.26
Rot. Bonds6

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

N-(3-chlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (PubChem CID 22422620) has the molecular formula C12H12ClN5O3 and a molecular weight of 309.71 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
PubChem CID22422620
Molecular FormulaC12H12ClN5O3
Molecular Weight309.71 g/mol
Exact Mass309.06
IUPAC NameN-(3-chlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc(Cl)c1
InChIInChI=1S/C12H12ClN5O3/c13-9-3-1-4-10(7-9)15-11(19)5-2-6-17-8-14-12(16-17)18(20)21/h1,3-4,7-8H,2,5-6H2,(H,15,19)
InChIKeyQBFVUIJDVLDFEZ-UHFFFAOYSA-N
XLogP2.26
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.26
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-chlorophenyl)-5-oxo-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 3271396
N-(3-chloro-2-methylphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5002102
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-(2,3-dichlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056533
N-(2,4-dichlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056535
1-[4-(3,4-Dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 122195185
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopropanecarboxamide
CID 24687527
N-(4-chlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056532
1-[4-(4-Chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 48737858
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

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(3-chlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (CID 22422620) is N-(3-chlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(3-chlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The InChIKey is QBFVUIJDVLDFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3/c13-9-3-1-4-10(7-9)15-11(19)5-2-6-17-8-14-12(16-17)18(20)21/h1,3-4,7-8H,2,5-6H2,(H,15,19).
What are the key properties of N-(3-chlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
N-(3-chlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide has a molecular weight of 309.71 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 22422620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).