N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

C12H11N5O3 — CID 5424500

IUPACN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11N5O3/c18-12(5-17-7-13-6-15-17)16-14-4-9-1-2-10-11(3-9)20-8-19-10/h1-4,6-7H,5,8H2,(H,16,18)/b14-4-
InChIKeyJIGABCDFLWVERW-CPSFFCFKSA-N
MW273.25 g/mol
LogP0.16
Rot. Bonds4

About N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 5424500) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID5424500
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11N5O3/c18-12(5-17-7-13-6-15-17)16-14-4-9-1-2-10-11(3-9)20-8-19-10/h1-4,6-7H,5,8H2,(H,16,18)/b14-4-
InChIKeyJIGABCDFLWVERW-CPSFFCFKSA-N
XLogP0.16
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 6884617
N-[(Z)-pyridin-3-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 5424330
N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 5424576
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6870598
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400526
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 6862895
N-[(E)-pyridin-2-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 6900253
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-piperidin-1-ylpropanamide
CID 6900602
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818839
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 5410750

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (CID 5424500) is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is O=C(Cn1cncn1)N/N=C\c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is JIGABCDFLWVERW-CPSFFCFKSA-N. The full InChI is InChI=1S/C12H11N5O3/c18-12(5-17-7-13-6-15-17)16-14-4-9-1-2-10-11(3-9)20-8-19-10/h1-4,6-7H,5,8H2,(H,16,18)/b14-4-.
What are the key properties of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 273.25 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 5424500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).