3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone

C23H38N4O — CID 143046829

IUPAC3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone
SMILESC/C=C(\C=C/CC)CC1(c2nnc(C)n2C)CC1.CC(=O)N1CCC(C)CC1
InChIInChI=1S/C15H23N3.C8H15NO/c1-5-7-8-13(6-2)11-15(9-10-15)14-17-16-12(3)18(14)4;1-7-3-5-9(6-4-7)8(2)10/h6-8H,5,9-11H2,1-4H3;7H,3-6H2,1-2H3/b8-7-,13-6+;
InChIKeyQDEBPRKRJVBSHZ-KHKVGLMXSA-N
MW386.58 g/mol
LogP4.72
Rot. Bonds5

About 3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone

3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 143046829) has the molecular formula C23H38N4O and a molecular weight of 386.58 g/mol. Its IUPAC name is 3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone
PubChem CID143046829
Molecular FormulaC23H38N4O
Molecular Weight386.58 g/mol
Exact Mass386.30
IUPAC Name3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone
SMILESC/C=C(\C=C/CC)CC1(c2nnc(C)n2C)CC1.CC(=O)N1CCC(C)CC1
InChIInChI=1S/C15H23N3.C8H15NO/c1-5-7-8-13(6-2)11-15(9-10-15)14-17-16-12(3)18(14)4;1-7-3-5-9(6-4-7)8(2)10/h6-8H,5,9-11H2,1-4H3;7H,3-6H2,1-2H3/b8-7-,13-6+;
InChIKeyQDEBPRKRJVBSHZ-KHKVGLMXSA-N
XLogP4.72
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 54.72
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

[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
CID 53523101
(2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide;propan-2-one
CID 143046863
[2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53552946
Cyclohex-3-en-1-yl-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53555116
[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53586461
[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53586692
1-(4-cyclopropyl-5-{1-[(3E)-pent-3-enoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine
CID 70720866
1-[(3E)-hex-3-enoyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 70725303
1-(4-ethyl-5-{1-[(3E)-pent-3-enoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine
CID 72870437
1-[4-[4-Methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one
CID 77842633
1-[4-[4-Cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one
CID 77901599
1-[4-[5-[(Dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one
CID 91940250

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone (CID 143046829) is 3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone is C/C=C(\C=C/CC)CC1(c2nnc(C)n2C)CC1.CC(=O)N1CCC(C)CC1.
What is the InChIKey of 3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is QDEBPRKRJVBSHZ-KHKVGLMXSA-N. The full InChI is InChI=1S/C15H23N3.C8H15NO/c1-5-7-8-13(6-2)11-15(9-10-15)14-17-16-12(3)18(14)4;1-7-3-5-9(6-4-7)8(2)10/h6-8H,5,9-11H2,1-4H3;7H,3-6H2,1-2H3/b8-7-,13-6+;.
What are the key properties of 3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone?
3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 386.58 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 143046829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).