(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

C14H13N9S — CID 172978212

IUPAC(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
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(-c2nn3c(C)nnc3s2)ccc1C
InChIInChI=1S/C14H13N9S/c1-7-3-4-9(5-10(7)19-20-11(6-15)12(16)17)13-22-23-8(2)18-21-14(23)24-13/h3-5,19H,1-2H3,(H3,16,17)/b20-11+
InChIKeyYAAFUDFBYNNWCW-RGVLZGJSSA-N
MW339.39 g/mol
LogP1.70
Rot. Bonds4

About (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

(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 (PubChem CID 172978212) has the molecular formula C14H13N9S and a molecular weight of 339.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172978212
Molecular FormulaC14H13N9S
Molecular Weight339.39 g/mol
Exact Mass339.10
IUPAC Name(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
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(-c2nn3c(C)nnc3s2)ccc1C
InChIInChI=1S/C14H13N9S/c1-7-3-4-9(5-10(7)19-20-11(6-15)12(16)17)13-22-23-8(2)18-21-14(23)24-13/h3-5,19H,1-2H3,(H3,16,17)/b20-11+
InChIKeyYAAFUDFBYNNWCW-RGVLZGJSSA-N
XLogP1.70
TPSA141.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(N)/C(C#N)=N/Nc1cc(-c2nn3c(C)nnc3s2)ccc1C.
What is the InChIKey of (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?
The InChIKey is YAAFUDFBYNNWCW-RGVLZGJSSA-N. The full InChI is InChI=1S/C14H13N9S/c1-7-3-4-9(5-10(7)19-20-11(6-15)12(16)17)13-22-23-8(2)18-21-14(23)24-13/h3-5,19H,1-2H3,(H3,16,17)/b20-11+.
What are the key properties of (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?
(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 has a molecular weight of 339.39 g/mol, XLogP of 1.70, 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-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]ethanimidoyl cyanide is sourced from PubChem (CID 172978212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).