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

C8H13N5 — CID 145314905

IUPAC(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
InChIInChI=1S/C8H13N5/c1-4-7(9-2)8(10-3)13-6-11-5-12-13/h4-6,9H,1-3H3/b7-4+,10-8+
InChIKeyKQNFUNZYQDINMA-DAAQNPAKSA-N
MW179.23 g/mol
LogP0.28
Rot. Bonds2

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

(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine (PubChem CID 145314905) has the molecular formula C8H13N5 and a molecular weight of 179.23 g/mol. Its IUPAC name is (E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine.

Molecular Properties

Compound Name(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine
PubChem CID145314905
Molecular FormulaC8H13N5
Molecular Weight179.23 g/mol
Exact Mass179.12
IUPAC Name(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
InChIInChI=1S/C8H13N5/c1-4-7(9-2)8(10-3)13-6-11-5-12-13/h4-6,9H,1-3H3/b7-4+,10-8+
InChIKeyKQNFUNZYQDINMA-DAAQNPAKSA-N
XLogP0.28
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 50.28
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'}

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Related Compounds

N-methyl-3-(1,2,4-triazol-1-yl)prop-1-en-2-amine
CID 144717647
ethane;(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine
CID 145314904
(3E)-4-N-[2-(1,2,4-triazol-1-yl)ethyl]penta-1,3-diene-2,4-diamine
CID 166768557
1-(1-Tert-butyl-1,2,4-triazol-3-yl)ethenamine
CID 158908941

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine?
The IUPAC name of (E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine (CID 145314905) is (E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine.
What is the SMILES notation for (E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine?
The canonical SMILES for (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.
What is the InChIKey of (E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine?
The InChIKey is KQNFUNZYQDINMA-DAAQNPAKSA-N. The full InChI is InChI=1S/C8H13N5/c1-4-7(9-2)8(10-3)13-6-11-5-12-13/h4-6,9H,1-3H3/b7-4+,10-8+.
What are the key properties of (E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine?
(E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine has a molecular weight of 179.23 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-1-methylimino-1-(1,2,4-triazol-1-yl)but-2-en-2-amine is sourced from PubChem (CID 145314905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).