5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide

C10H9BrN6O4 — CID 6379703

IUPAC5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide
SMILESC/C(Cn1cnc([N+](=O)[O-])n1)=N/NC(=O)c1ccc(Br)o1
InChIInChI=1S/C10H9BrN6O4/c1-6(4-16-5-12-10(15-16)17(19)20)13-14-9(18)7-2-3-8(11)21-7/h2-3,5H,4H2,1H3,(H,14,18)/b13-6-
InChIKeyJPJIIYUDJYADIN-MLPAPPSSSA-N
MW357.12 g/mol
LogP1.35
Rot. Bonds5

About 5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide

5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide (PubChem CID 6379703) has the molecular formula C10H9BrN6O4 and a molecular weight of 357.12 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide
PubChem CID6379703
Molecular FormulaC10H9BrN6O4
Molecular Weight357.12 g/mol
Exact Mass355.99
IUPAC Name5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide
SMILESC/C(Cn1cnc([N+](=O)[O-])n1)=N/NC(=O)c1ccc(Br)o1
InChIInChI=1S/C10H9BrN6O4/c1-6(4-16-5-12-10(15-16)17(19)20)13-14-9(18)7-2-3-8(11)21-7/h2-3,5H,4H2,1H3,(H,14,18)/b13-6-
InChIKeyJPJIIYUDJYADIN-MLPAPPSSSA-N
XLogP1.35
TPSA128.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.12
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 1219191
N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide
CID 6022354
3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 5392609
4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 5396965
2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
CID 6303006
2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
CID 3278643
2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 6161256
N-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 86834491
1-(3-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47289995
N-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide
CID 9419984
2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide
CID 7348324
N-(5-bromo-2-pyridinyl)-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzamide
CID 4772348

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide (CID 6379703) is 5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide is C/C(Cn1cnc([N+](=O)[O-])n1)=N/NC(=O)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide?
The InChIKey is JPJIIYUDJYADIN-MLPAPPSSSA-N. The full InChI is InChI=1S/C10H9BrN6O4/c1-6(4-16-5-12-10(15-16)17(19)20)13-14-9(18)7-2-3-8(11)21-7/h2-3,5H,4H2,1H3,(H,14,18)/b13-6-.
What are the key properties of 5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide?
5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide has a molecular weight of 357.12 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide is sourced from PubChem (CID 6379703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).