(1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide

C13H14N8O2 — CID 172977904

IUPAC(1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(-n2c(=O)n(C)n(C)c2=O)cc1
InChIInChI=1S/C13H14N8O2/c1-19-12(22)21(13(23)20(19)2)9-5-3-8(4-6-9)17-18-10(7-14)11(15)16/h3-6,17H,1-2H3,(H3,15,16)/b18-10+
InChIKeyVGYNFJZEDSKYQE-VCHYOVAHSA-N
MW314.31 g/mol
LogP-0.90
Rot. Bonds4

About (1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172977904) has the molecular formula C13H14N8O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is (1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172977904
Molecular FormulaC13H14N8O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name(1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(-n2c(=O)n(C)n(C)c2=O)cc1
InChIInChI=1S/C13H14N8O2/c1-19-12(22)21(13(23)20(19)2)9-5-3-8(4-6-9)17-18-10(7-14)11(15)16/h3-6,17H,1-2H3,(H3,15,16)/b18-10+
InChIKeyVGYNFJZEDSKYQE-VCHYOVAHSA-N
XLogP-0.90
TPSA146.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 5-0.90
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-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide (CID 172977904) is (1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(-n2c(=O)n(C)n(C)c2=O)cc1.
What is the InChIKey of (1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is VGYNFJZEDSKYQE-VCHYOVAHSA-N. The full InChI is InChI=1S/C13H14N8O2/c1-19-12(22)21(13(23)20(19)2)9-5-3-8(4-6-9)17-18-10(7-14)11(15)16/h3-6,17H,1-2H3,(H3,15,16)/b18-10+.
What are the key properties of (1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 314.31 g/mol, XLogP of -0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).