ethane;(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine

C12H25N5 — CID 145314904

IUPACethane;(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine
SMILESC/C=C(NC)\C(=N/C)n1cncn1.CC.CC
InChIInChI=1S/C8H13N5.2C2H6/c1-4-7(9-2)8(10-3)13-6-11-5-12-13;2*1-2/h4-6,9H,1-3H3;2*1-2H3/b7-4+,10-8+;;
InChIKeyDKFNRZRXWFBOQI-YPUOWPHISA-N
MW239.37 g/mol
LogP2.33
Rot. Bonds2

About ethane;(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine

ethane;(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine (PubChem CID 145314904) has the molecular formula C12H25N5 and a molecular weight of 239.37 g/mol. Its IUPAC name is ethane;(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine.

Molecular Properties

Compound Nameethane;(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine
PubChem CID145314904
Molecular FormulaC12H25N5
Molecular Weight239.37 g/mol
Exact Mass239.21
IUPAC Nameethane;(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine
SMILESC/C=C(NC)\C(=N/C)n1cncn1.CC.CC
InChIInChI=1S/C8H13N5.2C2H6/c1-4-7(9-2)8(10-3)13-6-11-5-12-13;2*1-2/h4-6,9H,1-3H3;2*1-2H3/b7-4+,10-8+;;
InChIKeyDKFNRZRXWFBOQI-YPUOWPHISA-N
XLogP2.33
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethane;(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-3-(1,2,4-triazol-1-yl)prop-1-en-2-amine
CID 144717647
(3E)-4-N-[2-(1,2,4-triazol-1-yl)ethyl]penta-1,3-diene-2,4-diamine
CID 166768557
(Z)-N'-propan-2-yl-2-[1-(1,2,4-triazol-1-yl)propylideneamino]prop-1-ene-1,3-diamine
CID 170060907
(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine
CID 145314905

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine?
The IUPAC name of ethane;(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine (CID 145314904) is ethane;(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine.
What is the SMILES notation for ethane;(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine?
The canonical SMILES for ethane;(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine is C/C=C(NC)\C(=N/C)n1cncn1.CC.CC.
What is the InChIKey of ethane;(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine?
The InChIKey is DKFNRZRXWFBOQI-YPUOWPHISA-N. The full InChI is InChI=1S/C8H13N5.2C2H6/c1-4-7(9-2)8(10-3)13-6-11-5-12-13;2*1-2/h4-6,9H,1-3H3;2*1-2H3/b7-4+,10-8+;;.
What are the key properties of ethane;(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine?
ethane;(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine has a molecular weight of 239.37 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine is sourced from PubChem (CID 145314904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).