(1Z)-2-amino-2-imino-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]ethanimidoyl cyanide

C12H9N9S — CID 172978813

IUPAC(1Z)-2-amino-2-imino-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(-c2nn3cnnc3s2)cc1
InChIInChI=1S/C12H9N9S/c13-5-9(10(14)15)18-17-8-3-1-7(2-4-8)11-20-21-6-16-19-12(21)22-11/h1-4,6,17H,(H3,14,15)/b18-9+
InChIKeyLPQJGDXZIMKWSZ-GIJQJNRQSA-N
MW311.33 g/mol
LogP1.08
Rot. Bonds4

About (1Z)-2-amino-2-imino-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]ethanimidoyl cyanide

(1Z)-2-amino-2-imino-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]ethanimidoyl cyanide (PubChem CID 172978813) has the molecular formula C12H9N9S and a molecular weight of 311.33 g/mol. Its IUPAC name is (1Z)-2-amino-2-imino-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-imino-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]ethanimidoyl cyanide
PubChem CID172978813
Molecular FormulaC12H9N9S
Molecular Weight311.33 g/mol
Exact Mass311.07
IUPAC Name(1Z)-2-amino-2-imino-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(-c2nn3cnnc3s2)cc1
InChIInChI=1S/C12H9N9S/c13-5-9(10(14)15)18-17-8-3-1-7(2-4-8)11-20-21-6-16-19-12(21)22-11/h1-4,6,17H,(H3,14,15)/b18-9+
InChIKeyLPQJGDXZIMKWSZ-GIJQJNRQSA-N
XLogP1.08
TPSA141.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
(1Z)-2-amino-2-imino-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]ethanimidoyl cyanide
CID 172978212
(1Z)-2-amino-2-imino-N-[4-(2-methylsulfanylphenyl)anilino]ethanimidoyl cyanide
CID 172977406
2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172978666
(1Z)-2-amino-N-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172980350
(1Z)-2-amino-2-imino-N-[4-(5-phenyltriazol-1-yl)anilino]ethanimidoyl cyanide
CID 172979594
N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]formamide
CID 168652646
(1Z)-2-amino-N-[4-(cyclopropanecarbonylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172977730
(1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide
CID 172976456
(1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172977904
5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]methyl]furan-2-carboxylic acid
CID 172978833
(1Z)-2-amino-N-[4-(5-chloro-3-methylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172977225

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-2-imino-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-imino-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]ethanimidoyl cyanide (CID 172978813) is (1Z)-2-amino-2-imino-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-imino-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-imino-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]ethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(-c2nn3cnnc3s2)cc1.
What is the InChIKey of (1Z)-2-amino-2-imino-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]ethanimidoyl cyanide?
The InChIKey is LPQJGDXZIMKWSZ-GIJQJNRQSA-N. The full InChI is InChI=1S/C12H9N9S/c13-5-9(10(14)15)18-17-8-3-1-7(2-4-8)11-20-21-6-16-19-12(21)22-11/h1-4,6,17H,(H3,14,15)/b18-9+.
What are the key properties of (1Z)-2-amino-2-imino-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]ethanimidoyl cyanide?
(1Z)-2-amino-2-imino-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]ethanimidoyl cyanide has a molecular weight of 311.33 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-imino-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]ethanimidoyl cyanide is sourced from PubChem (CID 172978813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).