N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C19H14N6O3 — CID 7347003

IUPACN-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H14N6O3/c26-18(11-24-12-20-19(23-24)25(27)28)22-21-10-17-15-7-3-1-5-13(15)9-14-6-2-4-8-16(14)17/h1-10,12H,11H2,(H,22,26)/b21-10+
InChIKeyZYRLRCJTGXCZCK-UFFVCSGVSA-N
MW374.36 g/mol
LogP2.64
Rot. Bonds5

About N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 7347003) has the molecular formula C19H14N6O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID7347003
Molecular FormulaC19H14N6O3
Molecular Weight374.36 g/mol
Exact Mass374.11
IUPAC NameN-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H14N6O3/c26-18(11-24-12-20-19(23-24)25(27)28)22-21-10-17-15-7-3-1-5-13(15)9-14-6-2-4-8-16(14)17/h1-10,12H,11H2,(H,22,26)/b21-10+
InChIKeyZYRLRCJTGXCZCK-UFFVCSGVSA-N
XLogP2.64
TPSA115.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136713317
N-(anthracen-9-ylmethylideneamino)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 3258143
2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide
CID 7348324
N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 5204604
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 135682502
N-(anthracen-9-ylmethylideneamino)-2-(2-nitrophenyl)acetamide
CID 3262459
N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-nitrophenyl)acetamide
CID 5338217
N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749081
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136662942
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136919391
N-(anthracen-9-ylmethylideneamino)-2-(4-ethylphenoxy)acetamide
CID 3363450
2-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 749084

Frequently Asked Questions

What is the IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 7347003) is N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1c2ccccc2cc2ccccc12.
What is the InChIKey of N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is ZYRLRCJTGXCZCK-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H14N6O3/c26-18(11-24-12-20-19(23-24)25(27)28)22-21-10-17-15-7-3-1-5-13(15)9-14-6-2-4-8-16(14)17/h1-10,12H,11H2,(H,22,26)/b21-10+.
What are the key properties of N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 374.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 7347003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).