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

C17H28N4 — CID 166073405

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
SMILESC=C/C=C(\C=C/C)Cn1c(C)nnc1C(CC)CN(C)C
InChIInChI=1S/C17H28N4/c1-7-10-15(11-8-2)12-21-14(4)18-19-17(21)16(9-3)13-20(5)6/h7-8,10-11,16H,1,9,12-13H2,2-6H3/b11-8-,15-10+
InChIKeyPFGPRZJYKHITJN-HXWKYXBRSA-N
MW288.44 g/mol
LogP3.33
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

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 (PubChem CID 166073405) has the molecular formula C17H28N4 and a molecular weight of 288.44 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.

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
PubChem CID166073405
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
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
SMILESC=C/C=C(\C=C/C)Cn1c(C)nnc1C(CC)CN(C)C
InChIInChI=1S/C17H28N4/c1-7-10-15(11-8-2)12-21-14(4)18-19-17(21)16(9-3)13-20(5)6/h7-8,10-11,16H,1,9,12-13H2,2-6H3/b11-8-,15-10+
InChIKeyPFGPRZJYKHITJN-HXWKYXBRSA-N
XLogP3.33
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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

4-[3-[(2E,7Z)-6-fluoronona-2,4,7-trien-2-yl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-amine
CID 143074980
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-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 140925333
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

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?
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 (CID 166073405) 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.
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?
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 is C=C/C=C(\C=C/C)Cn1c(C)nnc1C(CC)CN(C)C.
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?
The InChIKey is PFGPRZJYKHITJN-HXWKYXBRSA-N. The full InChI is InChI=1S/C17H28N4/c1-7-10-15(11-8-2)12-21-14(4)18-19-17(21)16(9-3)13-20(5)6/h7-8,10-11,16H,1,9,12-13H2,2-6H3/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?
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 has a molecular weight of 288.44 g/mol, XLogP of 3.33, 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 is sourced from PubChem (CID 166073405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).