2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide

C8H9N7O3 — CID 6303006

IUPAC2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
SMILESC/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)CC#N
InChIInChI=1S/C8H9N7O3/c1-6(11-12-7(16)2-3-9)4-14-5-10-8(13-14)15(17)18/h5H,2,4H2,1H3,(H,12,16)/b11-6+
InChIKeyFHVDKTZYEFDQFC-IZZDOVSWSA-N
MW251.21 g/mol
LogP-0.41
Rot. Bonds5

About 2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide

2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide (PubChem CID 6303006) has the molecular formula C8H9N7O3 and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
PubChem CID6303006
Molecular FormulaC8H9N7O3
Molecular Weight251.21 g/mol
Exact Mass251.08
IUPAC Name2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
SMILESC/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)CC#N
InChIInChI=1S/C8H9N7O3/c1-6(11-12-7(16)2-3-9)4-14-5-10-8(13-14)15(17)18/h5H,2,4H2,1H3,(H,12,16)/b11-6+
InChIKeyFHVDKTZYEFDQFC-IZZDOVSWSA-N
XLogP-0.41
TPSA139.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 5-0.41
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-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
CID 3278643
3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 5392609
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
5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide
CID 6379703
4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 5396965
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-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide
CID 9419984
N-(1-cyanocyclohexyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47289941
N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 23274405
ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate
CID 60974661
2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide
CID 7348324

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
The IUPAC name of 2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide (CID 6303006) is 2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide.
What is the SMILES notation for 2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
The canonical SMILES for 2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide is C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)CC#N.
What is the InChIKey of 2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
The InChIKey is FHVDKTZYEFDQFC-IZZDOVSWSA-N. The full InChI is InChI=1S/C8H9N7O3/c1-6(11-12-7(16)2-3-9)4-14-5-10-8(13-14)15(17)18/h5H,2,4H2,1H3,(H,12,16)/b11-6+.
What are the key properties of 2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide has a molecular weight of 251.21 g/mol, XLogP of -0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide is sourced from PubChem (CID 6303006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).