N,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine;ethane

C19H34N4 — CID 166073404

IUPACN,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine;ethane
SMILESC=C/C=C(\C=C/C)Cn1c(C)nnc1C(CC)CN(C)C.CC
InChIInChI=1S/C17H28N4.C2H6/c1-7-10-15(11-8-2)12-21-14(4)18-19-17(21)16(9-3)13-20(5)6;1-2/h7-8,10-11,16H,1,9,12-13H2,2-6H3;1-2H3/b11-8-,15-10+;
InChIKeyRTVMZKMIQOWUSU-XPDGLRHZSA-N
MW318.51 g/mol
LogP4.36
Rot. Bonds8

About N,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine;ethane

N,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine;ethane (PubChem CID 166073404) has the molecular formula C19H34N4 and a molecular weight of 318.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine;ethane.

Molecular Properties

Compound NameN,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine;ethane
PubChem CID166073404
Molecular FormulaC19H34N4
Molecular Weight318.51 g/mol
Exact Mass318.28
IUPAC NameN,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine;ethane
SMILESC=C/C=C(\C=C/C)Cn1c(C)nnc1C(CC)CN(C)C.CC
InChIInChI=1S/C17H28N4.C2H6/c1-7-10-15(11-8-2)12-21-14(4)18-19-17(21)16(9-3)13-20(5)6;1-2/h7-8,10-11,16H,1,9,12-13H2,2-6H3;1-2H3/b11-8-,15-10+;
InChIKeyRTVMZKMIQOWUSU-XPDGLRHZSA-N
XLogP4.36
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridine
CID 10867177
3-cyclohexa-2,4-dien-1-yl-5H-[1,2,4]triazolo[4,3-c][3]benzazepine
CID 88439213
3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 90305220
4-(6-Methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole
CID 123155448
N,4,5-trimethyl-N-nona-3,5,8-trienyl-1,2,4-triazol-3-amine
CID 123288397
3-Propan-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 140925342
3-[(2Z,3Z)-2-ethylidenehexa-3,5-dienyl]-4,5-dimethyl-1,2,4-triazole
CID 141879735
ethane;4-[(Z,2E)-2-ethylidenepent-3-enyl]-3-methyl-1,2,4-triazole
CID 141913335
(2E)-2-[(Z)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)pent-2-enylidene]-6-ethyl-3-methylidenepyridine;ethane
CID 142265862
3-Cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole
CID 143307307
ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine
CID 143333571
1-(3,3-Dimethylbutyl)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-5-methyl-1,2,4-triazole
CID 144083694

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine;ethane?
The IUPAC name of N,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine;ethane (CID 166073404) is N,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine;ethane.
What is the SMILES notation for N,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine;ethane?
The canonical SMILES for N,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine;ethane is C=C/C=C(\C=C/C)Cn1c(C)nnc1C(CC)CN(C)C.CC.
What is the InChIKey of N,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine;ethane?
The InChIKey is RTVMZKMIQOWUSU-XPDGLRHZSA-N. The full InChI is InChI=1S/C17H28N4.C2H6/c1-7-10-15(11-8-2)12-21-14(4)18-19-17(21)16(9-3)13-20(5)6;1-2/h7-8,10-11,16H,1,9,12-13H2,2-6H3;1-2H3/b11-8-,15-10+;.
What are the key properties of N,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine;ethane?
N,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine;ethane has a molecular weight of 318.51 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine;ethane is sourced from PubChem (CID 166073404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).