ethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine

C13H26N4 — CID 162735800

IUPACethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine
SMILESC=Cn1cnnc1/C=C(\CC)NC.CC.CC
InChIInChI=1S/C9H14N4.2C2H6/c1-4-8(10-3)6-9-12-11-7-13(9)5-2;2*1-2/h5-7,10H,2,4H2,1,3H3;2*1-2H3/b8-6+;;
InChIKeyLUADOOLPDIGAMK-OVGXCEQFSA-N
MW238.38 g/mol
LogP3.40
Rot. Bonds4

About ethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine

ethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine (PubChem CID 162735800) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is ethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine.

Molecular Properties

Compound Nameethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine
PubChem CID162735800
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC Nameethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine
SMILESC=Cn1cnnc1/C=C(\CC)NC.CC.CC
InChIInChI=1S/C9H14N4.2C2H6/c1-4-8(10-3)6-9-12-11-7-13(9)5-2;2*1-2/h5-7,10H,2,4H2,1,3H3;2*1-2H3/b8-6+;;
InChIKeyLUADOOLPDIGAMK-OVGXCEQFSA-N
XLogP3.40
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

13-Methyl-4,5,7,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10-pentaene
CID 57209093
9H-[1,2,4]triazolo[4,3-a]azepin-9-amine
CID 91240957
3,4-dimethyl-5-[(E,1Z)-1-(2-methyl-1,2-dihydropyrrol-3-ylidene)but-2-en-2-yl]-1,2,4-triazole
CID 142140854
5-[(Z)-but-1-enyl]-1-ethenyl-1,2,4-triazole
CID 142875349
N-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine
CID 143181223
(4Z)-N-ethyl-6-methyl-3-methylidene-5-(5-methyl-1,2,4-triazol-1-yl)hepta-1,4,6-trien-2-amine
CID 143342785
4,12-Dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene
CID 146174440
(Z)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)but-1-en-1-amine
CID 155049487
6-(4-Propan-2-yl-1,2,4-triazol-3-yl)-2,3-dihydropyridin-2-amine
CID 155453943
(Z)-3-[2-[(Z)-but-2-en-2-yl]-1,2,4-triazol-3-yl]-N-methylprop-2-en-1-amine
CID 156423982
ethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine
CID 162736478
(E)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)but-1-en-2-amine
CID 163219376

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine?
The IUPAC name of ethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine (CID 162735800) is ethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine.
What is the SMILES notation for ethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine?
The canonical SMILES for ethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine is C=Cn1cnnc1/C=C(\CC)NC.CC.CC.
What is the InChIKey of ethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine?
The InChIKey is LUADOOLPDIGAMK-OVGXCEQFSA-N. The full InChI is InChI=1S/C9H14N4.2C2H6/c1-4-8(10-3)6-9-12-11-7-13(9)5-2;2*1-2/h5-7,10H,2,4H2,1,3H3;2*1-2H3/b8-6+;;.
What are the key properties of ethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine?
ethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine has a molecular weight of 238.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine is sourced from PubChem (CID 162735800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).