N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C15H12N6O4 — CID 136713317

IUPACN-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N/N=C\c1c(O)ccc2ccccc12
InChIInChI=1S/C15H12N6O4/c22-13-6-5-10-3-1-2-4-11(10)12(13)7-17-18-14(23)8-20-9-16-15(19-20)21(24)25/h1-7,9,22H,8H2,(H,18,23)/b17-7-
InChIKeyTYRMLRKFMLFAPF-IDUWFGFVSA-N
MW340.30 g/mol
LogP1.20
Rot. Bonds5

About N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 136713317) has the molecular formula C15H12N6O4 and a molecular weight of 340.30 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID136713317
Molecular FormulaC15H12N6O4
Molecular Weight340.30 g/mol
Exact Mass340.09
IUPAC NameN-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N/N=C\c1c(O)ccc2ccccc12
InChIInChI=1S/C15H12N6O4/c22-13-6-5-10-3-1-2-4-11(10)12(13)7-17-18-14(23)8-20-9-16-15(19-20)21(24)25/h1-7,9,22H,8H2,(H,18,23)/b17-7-
InChIKeyTYRMLRKFMLFAPF-IDUWFGFVSA-N
XLogP1.20
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 7347003
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 135682502
2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide
CID 7348324
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135615439
N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 5204604
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]hexanediamide
CID 135616078
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658
N-(anthracen-9-ylmethylideneamino)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 3258143
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136662942
N,N'-bis[(2-hydroxynaphthalen-1-yl)methylideneamino]heptanediamide
CID 3500050
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 136713317) is N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C\c1c(O)ccc2ccccc12.
What is the InChIKey of N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is TYRMLRKFMLFAPF-IDUWFGFVSA-N. The full InChI is InChI=1S/C15H12N6O4/c22-13-6-5-10-3-1-2-4-11(10)12(13)7-17-18-14(23)8-20-9-16-15(19-20)21(24)25/h1-7,9,22H,8H2,(H,18,23)/b17-7-.
What are the key properties of N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 340.30 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 136713317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).