1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-(4-methylcyclohexylidene)ethanone

C16H24N4O2 — CID 97342658

IUPAC1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-(4-methylcyclohexylidene)ethanone
SMILESCC1CCC(=CC(=O)N2CC(n3cc([C@H](C)O)nn3)C2)CC1
InChIInChI=1S/C16H24N4O2/c1-11-3-5-13(6-4-11)7-16(22)19-8-14(9-19)20-10-15(12(2)21)17-18-20/h7,10-12,14,21H,3-6,8-9H2,1-2H3/b13-7-/t11?,12-/m0/s1
InChIKeyKCDMOWNZTOPKRN-HJEGKFNSSA-N
MW304.39 g/mol
LogP1.85
Rot. Bonds3

About 1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-(4-methylcyclohexylidene)ethanone

1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-(4-methylcyclohexylidene)ethanone (PubChem CID 97342658) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-(4-methylcyclohexylidene)ethanone.

Molecular Properties

Compound Name1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-(4-methylcyclohexylidene)ethanone
PubChem CID97342658
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-(4-methylcyclohexylidene)ethanone
SMILESCC1CCC(=CC(=O)N2CC(n3cc([C@H](C)O)nn3)C2)CC1
InChIInChI=1S/C16H24N4O2/c1-11-3-5-13(6-4-11)7-16(22)19-8-14(9-19)20-10-15(12(2)21)17-18-20/h7,10-12,14,21H,3-6,8-9H2,1-2H3/b13-7-/t11?,12-/m0/s1
InChIKeyKCDMOWNZTOPKRN-HJEGKFNSSA-N
XLogP1.85
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;(1S)-1-[1-(3-methylcyclobutyl)triazol-4-yl]ethanol
CID 159612696
N-[3-[4-(1-hydroxyethyl)triazol-1-yl]cyclobutyl]formamide
CID 145123869
[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-(2-phenylphenyl)methanone
CID 97342668
3-(7-chloro-1,3-benzodioxol-5-yl)-1-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 126773273
2-(2-chlorophenyl)sulfanyl-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]ethanone
CID 97342694
1-[1-[1-(3-methylbutyl)piperidin-4-yl]triazol-4-yl]ethanol
CID 45181874
1-[2-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
CID 154752185
1-[1-[1-(3,4-dichlorophenyl)sulfonylazetidin-3-yl]triazol-4-yl]ethanol
CID 75474688
3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone
CID 139001613
4-(1-bromoethyl)-1-(4-methylcyclohexyl)triazole
CID 81449692
(6-fluoro-1H-benzimidazol-4-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone
CID 167915847
(1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone
CID 75473495

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-(4-methylcyclohexylidene)ethanone?
The IUPAC name of 1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-(4-methylcyclohexylidene)ethanone (CID 97342658) is 1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-(4-methylcyclohexylidene)ethanone.
What is the SMILES notation for 1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-(4-methylcyclohexylidene)ethanone?
The canonical SMILES for 1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-(4-methylcyclohexylidene)ethanone is CC1CCC(=CC(=O)N2CC(n3cc([C@H](C)O)nn3)C2)CC1.
What is the InChIKey of 1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-(4-methylcyclohexylidene)ethanone?
The InChIKey is KCDMOWNZTOPKRN-HJEGKFNSSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-11-3-5-13(6-4-11)7-16(22)19-8-14(9-19)20-10-15(12(2)21)17-18-20/h7,10-12,14,21H,3-6,8-9H2,1-2H3/b13-7-/t11?,12-/m0/s1.
What are the key properties of 1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-(4-methylcyclohexylidene)ethanone?
1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-(4-methylcyclohexylidene)ethanone has a molecular weight of 304.39 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-(4-methylcyclohexylidene)ethanone is sourced from PubChem (CID 97342658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).