(1Z)-N-[[2-[C-(3-amino-1H-1,2,4-triazol-5-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]ethanimidoyl cyanide

C14H15N7O2 — CID 172972245

IUPAC(1Z)-N-[[2-[C-(3-amino-1H-1,2,4-triazol-5-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]ethanimidoyl cyanide
SMILESCON=C(c1nc(N)n[nH]1)c1ccccc1CO/N=C(/C)C#N
InChIInChI=1S/C14H15N7O2/c1-9(7-15)20-23-8-10-5-3-4-6-11(10)12(21-22-2)13-17-14(16)19-18-13/h3-6H,8H2,1-2H3,(H3,16,17,18,19)/b20-9-,21-12?
InChIKeyFGLMFRFMJVEQNS-VPXBZODUSA-N
MW313.32 g/mol
LogP1.20
Rot. Bonds6

About (1Z)-N-[[2-[C-(3-amino-1H-1,2,4-triazol-5-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]ethanimidoyl cyanide

(1Z)-N-[[2-[C-(3-amino-1H-1,2,4-triazol-5-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]ethanimidoyl cyanide (PubChem CID 172972245) has the molecular formula C14H15N7O2 and a molecular weight of 313.32 g/mol. Its IUPAC name is (1Z)-N-[[2-[C-(3-amino-1H-1,2,4-triazol-5-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-N-[[2-[C-(3-amino-1H-1,2,4-triazol-5-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]ethanimidoyl cyanide
PubChem CID172972245
Molecular FormulaC14H15N7O2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name(1Z)-N-[[2-[C-(3-amino-1H-1,2,4-triazol-5-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]ethanimidoyl cyanide
SMILESCON=C(c1nc(N)n[nH]1)c1ccccc1CO/N=C(/C)C#N
InChIInChI=1S/C14H15N7O2/c1-9(7-15)20-23-8-10-5-3-4-6-11(10)12(21-22-2)13-17-14(16)19-18-13/h3-6H,8H2,1-2H3,(H3,16,17,18,19)/b20-9-,21-12?
InChIKeyFGLMFRFMJVEQNS-VPXBZODUSA-N
XLogP1.20
TPSA134.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1Z)-N-[[2-[C-(3-amino-1H-1,2,4-triazol-5-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]ethanimidoyl cyanide with MolForge

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Related Compounds

(1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide
CID 22944327
N-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]propan-2-imine
CID 72599746
(2E)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide;(1E)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide;sulfane
CID 172929086
(2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide
CID 22944331
methyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 162385222
(1Z)-N-methoxy-2-(methoxymethyl)benzenecarboximidoyl chloride
CID 18713744
methyl (2E)-2-methoxyimino-N-methyl-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanimidate
CID 59871398
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
(1Z)-N-methoxy-2-[(4-methylphenoxy)methyl]benzenecarboximidoyl cyanide
CID 22415779
N-methoxy-1-[2-(phosphanyloxymethyl)phenyl]ethanimine
CID 72608293
1-[2-[(4-chlorophenoxy)methyl]phenyl]-N-methoxy-1-(5-methyl-1,2,4-oxadiazol-3-yl)methanimine
CID 54395015
N-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide
CID 142489308

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[[2-[C-(3-amino-1H-1,2,4-triazol-5-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]ethanimidoyl cyanide?
The IUPAC name of (1Z)-N-[[2-[C-(3-amino-1H-1,2,4-triazol-5-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]ethanimidoyl cyanide (CID 172972245) is (1Z)-N-[[2-[C-(3-amino-1H-1,2,4-triazol-5-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-N-[[2-[C-(3-amino-1H-1,2,4-triazol-5-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]ethanimidoyl cyanide?
The canonical SMILES for (1Z)-N-[[2-[C-(3-amino-1H-1,2,4-triazol-5-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]ethanimidoyl cyanide is CON=C(c1nc(N)n[nH]1)c1ccccc1CO/N=C(/C)C#N.
What is the InChIKey of (1Z)-N-[[2-[C-(3-amino-1H-1,2,4-triazol-5-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]ethanimidoyl cyanide?
The InChIKey is FGLMFRFMJVEQNS-VPXBZODUSA-N. The full InChI is InChI=1S/C14H15N7O2/c1-9(7-15)20-23-8-10-5-3-4-6-11(10)12(21-22-2)13-17-14(16)19-18-13/h3-6H,8H2,1-2H3,(H3,16,17,18,19)/b20-9-,21-12?.
What are the key properties of (1Z)-N-[[2-[C-(3-amino-1H-1,2,4-triazol-5-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]ethanimidoyl cyanide?
(1Z)-N-[[2-[C-(3-amino-1H-1,2,4-triazol-5-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]ethanimidoyl cyanide has a molecular weight of 313.32 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[[2-[C-(3-amino-1H-1,2,4-triazol-5-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]ethanimidoyl cyanide is sourced from PubChem (CID 172972245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).