[4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

C19H23N5O2 — CID 77098299

IUPAC[4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCC(C)(O)C#Cc1ccc(CN2CCN(C(=O)c3ncn[nH]3)CC2)cc1
InChIInChI=1S/C19H23N5O2/c1-19(2,26)8-7-15-3-5-16(6-4-15)13-23-9-11-24(12-10-23)18(25)17-20-14-21-22-17/h3-6,14,26H,9-13H2,1-2H3,(H,20,21,22)
InChIKeyJAIFBEKXOQWPCW-UHFFFAOYSA-N
MW353.43 g/mol
LogP0.89
Rot. Bonds3

About [4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

[4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 77098299) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is [4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID77098299
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name[4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCC(C)(O)C#Cc1ccc(CN2CCN(C(=O)c3ncn[nH]3)CC2)cc1
InChIInChI=1S/C19H23N5O2/c1-19(2,26)8-7-15-3-5-16(6-4-15)13-23-9-11-24(12-10-23)18(25)17-20-14-21-22-17/h3-6,14,26H,9-13H2,1-2H3,(H,20,21,22)
InChIKeyJAIFBEKXOQWPCW-UHFFFAOYSA-N
XLogP0.89
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 77092953
4-ethyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one
CID 118757642
[4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 46986196
1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 77082977
(3aS,6aR)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 74233411
2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol
CID 45181117
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 70753335
[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 74238123
[(2S)-6-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 42277091
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
CID 24596001
[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 29255605
4-(2-fluorophenyl)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-4-ol
CID 16676314

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 77098299) is [4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is CC(C)(O)C#Cc1ccc(CN2CCN(C(=O)c3ncn[nH]3)CC2)cc1.
What is the InChIKey of [4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is JAIFBEKXOQWPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-19(2,26)8-7-15-3-5-16(6-4-15)13-23-9-11-24(12-10-23)18(25)17-20-14-21-22-17/h3-6,14,26H,9-13H2,1-2H3,(H,20,21,22).
What are the key properties of [4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 353.43 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 77098299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).