(E)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one

C17H29N5O — CID 72870437

IUPAC(E)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one
SMILESC/C=C/CC(=O)N1CCC(c2nnc(CN(C)C)n2CC)CC1
InChIInChI=1S/C17H29N5O/c1-5-7-8-16(23)21-11-9-14(10-12-21)17-19-18-15(13-20(3)4)22(17)6-2/h5,7,14H,6,8-13H2,1-4H3/b7-5+
InChIKeyCVHLJELVGBHSPC-FNORWQNLSA-N
MW319.45 g/mol
LogP2.03
Rot. Bonds6

About (E)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one

(E)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one (PubChem CID 72870437) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is (E)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one
PubChem CID72870437
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name(E)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one
SMILESC/C=C/CC(=O)N1CCC(c2nnc(CN(C)C)n2CC)CC1
InChIInChI=1S/C17H29N5O/c1-5-7-8-16(23)21-11-9-14(10-12-21)17-19-18-15(13-20(3)4)22(17)6-2/h5,7,14H,6,8-13H2,1-4H3/b7-5+
InChIKeyCVHLJELVGBHSPC-FNORWQNLSA-N
XLogP2.03
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one with MolForge

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Related Compounds

(1S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide
CID 95124272
4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-propionylpiperidine
CID 70761158
cyclohex-3-en-1-yl(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 126470550
3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone
CID 143046829
2-cyclopent-2-en-1-yl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone
CID 45802693
cyclohex-3-en-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
CID 45803271
N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 45806180
2-Cyclopent-2-en-1-yl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 45815441
Cyclohex-3-en-1-yl-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 45815443
N,N-diallyl-2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 50974126
(Z)-2-methyl-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pent-2-en-1-one
CID 51079817
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide
CID 53499639

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one?
The IUPAC name of (E)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one (CID 72870437) is (E)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one.
What is the SMILES notation for (E)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one?
The canonical SMILES for (E)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one is C/C=C/CC(=O)N1CCC(c2nnc(CN(C)C)n2CC)CC1.
What is the InChIKey of (E)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one?
The InChIKey is CVHLJELVGBHSPC-FNORWQNLSA-N. The full InChI is InChI=1S/C17H29N5O/c1-5-7-8-16(23)21-11-9-14(10-12-21)17-19-18-15(13-20(3)4)22(17)6-2/h5,7,14H,6,8-13H2,1-4H3/b7-5+.
What are the key properties of (E)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one?
(E)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one has a molecular weight of 319.45 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one is sourced from PubChem (CID 72870437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).