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

C18H29N5O — CID 70720866

IUPAC(E)-1-[4-[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one
SMILESC/C=C/CC(=O)N1CCC(c2nnc(CN(C)C)n2C2CC2)CC1
InChIInChI=1S/C18H29N5O/c1-4-5-6-17(24)22-11-9-14(10-12-22)18-20-19-16(13-21(2)3)23(18)15-7-8-15/h4-5,14-15H,6-13H2,1-3H3/b5-4+
InChIKeyLFWPQKNIZHRWHN-SNAWJCMRSA-N
MW331.46 g/mol
LogP2.35
Rot. Bonds6

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

(E)-1-[4-[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one (PubChem CID 70720866) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is (E)-1-[4-[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one
PubChem CID70720866
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name(E)-1-[4-[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one
SMILESC/C=C/CC(=O)N1CCC(c2nnc(CN(C)C)n2C2CC2)CC1
InChIInChI=1S/C18H29N5O/c1-4-5-6-17(24)22-11-9-14(10-12-22)18-20-19-16(13-21(2)3)23(18)15-7-8-15/h4-5,14-15H,6-13H2,1-3H3/b5-4+
InChIKeyLFWPQKNIZHRWHN-SNAWJCMRSA-N
XLogP2.35
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohexen-1-yl)-2-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethylacetamide
CID 72140302
N-(cyclohexen-1-yl)-2-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-propylacetamide
CID 72140335
1-butyryl-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 70741625
3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone
CID 143046829
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
cyclohex-3-en-1-yl-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53587979
cyclohex-3-en-1-yl-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53593824
2-cyclopent-2-en-1-yl-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 53601343
2-cyclopent-2-en-1-yl-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 53616927
4-[(5-{1-[(3E)-hex-3-enoyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine
CID 70707810

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one?
The IUPAC name of (E)-1-[4-[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one (CID 70720866) is (E)-1-[4-[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one?
The canonical SMILES for (E)-1-[4-[4-cyclopropyl-5-[(dimethylamino)methyl]-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)n2C2CC2)CC1.
What is the InChIKey of (E)-1-[4-[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one?
The InChIKey is LFWPQKNIZHRWHN-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H29N5O/c1-4-5-6-17(24)22-11-9-14(10-12-22)18-20-19-16(13-21(2)3)23(18)15-7-8-15/h4-5,14-15H,6-13H2,1-3H3/b5-4+.
What are the key properties of (E)-1-[4-[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one?
(E)-1-[4-[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one has a molecular weight of 331.46 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one is sourced from PubChem (CID 70720866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).