ethane;(E)-N-(methyldiazenyl)prop-1-en-1-amine;5-methyl-1H-1,2,4-triazole

C9H20N6 — CID 142961689

IUPACethane;(E)-N-(methyldiazenyl)prop-1-en-1-amine;5-methyl-1H-1,2,4-triazole
SMILESC/C=C/N/N=N/C.CC.Cc1ncn[nH]1
InChIInChI=1S/C4H9N3.C3H5N3.C2H6/c1-3-4-6-7-5-2;1-3-4-2-5-6-3;1-2/h3-4H,1-2H3,(H,5,6);2H,1H3,(H,4,5,6);1-2H3/b4-3+;;
InChIKeyNWICPMNQRVENNO-CZEFNJPISA-N
MW212.30 g/mol
LogP2.25
Rot. Bonds2

About ethane;(E)-N-(methyldiazenyl)prop-1-en-1-amine;5-methyl-1H-1,2,4-triazole

ethane;(E)-N-(methyldiazenyl)prop-1-en-1-amine;5-methyl-1H-1,2,4-triazole (PubChem CID 142961689) has the molecular formula C9H20N6 and a molecular weight of 212.30 g/mol. Its IUPAC name is ethane;(E)-N-(methyldiazenyl)prop-1-en-1-amine;5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Nameethane;(E)-N-(methyldiazenyl)prop-1-en-1-amine;5-methyl-1H-1,2,4-triazole
PubChem CID142961689
Molecular FormulaC9H20N6
Molecular Weight212.30 g/mol
Exact Mass212.17
IUPAC Nameethane;(E)-N-(methyldiazenyl)prop-1-en-1-amine;5-methyl-1H-1,2,4-triazole
SMILESC/C=C/N/N=N/C.CC.Cc1ncn[nH]1
InChIInChI=1S/C4H9N3.C3H5N3.C2H6/c1-3-4-6-7-5-2;1-3-4-2-5-6-3;1-2/h3-4H,1-2H3,(H,5,6);2H,1H3,(H,4,5,6);1-2H3/b4-3+;;
InChIKeyNWICPMNQRVENNO-CZEFNJPISA-N
XLogP2.25
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1H-1,2,4-triazol-5-ylmethyl)prop-1-en-2-amine
CID 57847799
(Z)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenamine
CID 59967520
5-prop-1-enyl-1H-1,2,4-triazole
CID 67571821
3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-amine
CID 70401315
5-[(E)-prop-1-enyl]-1H-1,2,4-triazole
CID 87792768
5-[(Z)-prop-1-enyl]-1H-1,2,4-triazole
CID 132246828
(Z)-N-methylbut-1-en-1-amine;5-methyl-3-[(E)-prop-1-enyl]-1H-1,2,4-triazole
CID 142136410
Ethane;3-methyl-1,2,4-triazol-4-amine;propane;prop-1-ene
CID 143371406
ethane;5-methyl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-amine
CID 145001555
[2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine
CID 145064529
N,3-bis(ethenyl)-1,2,4-triazol-4-amine;ethane;methane
CID 145064559
ethane;3-ethenyl-N-methyl-1,2,4-triazol-4-amine
CID 145064597

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-(methyldiazenyl)prop-1-en-1-amine;5-methyl-1H-1,2,4-triazole?
The IUPAC name of ethane;(E)-N-(methyldiazenyl)prop-1-en-1-amine;5-methyl-1H-1,2,4-triazole (CID 142961689) is ethane;(E)-N-(methyldiazenyl)prop-1-en-1-amine;5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for ethane;(E)-N-(methyldiazenyl)prop-1-en-1-amine;5-methyl-1H-1,2,4-triazole?
The canonical SMILES for ethane;(E)-N-(methyldiazenyl)prop-1-en-1-amine;5-methyl-1H-1,2,4-triazole is C/C=C/N/N=N/C.CC.Cc1ncn[nH]1.
What is the InChIKey of ethane;(E)-N-(methyldiazenyl)prop-1-en-1-amine;5-methyl-1H-1,2,4-triazole?
The InChIKey is NWICPMNQRVENNO-CZEFNJPISA-N. The full InChI is InChI=1S/C4H9N3.C3H5N3.C2H6/c1-3-4-6-7-5-2;1-3-4-2-5-6-3;1-2/h3-4H,1-2H3,(H,5,6);2H,1H3,(H,4,5,6);1-2H3/b4-3+;;.
What are the key properties of ethane;(E)-N-(methyldiazenyl)prop-1-en-1-amine;5-methyl-1H-1,2,4-triazole?
ethane;(E)-N-(methyldiazenyl)prop-1-en-1-amine;5-methyl-1H-1,2,4-triazole has a molecular weight of 212.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-(methyldiazenyl)prop-1-en-1-amine;5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 142961689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).