[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone

C20H29N5O2 — CID 56910698

IUPAC[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone
SMILESCC(C)(O)CCc1ccc(C(=O)N2CCN(CCn3cncn3)CC2)cc1
InChIInChI=1S/C20H29N5O2/c1-20(2,27)8-7-17-3-5-18(6-4-17)19(26)24-12-9-23(10-13-24)11-14-25-16-21-15-22-25/h3-6,15-16,27H,7-14H2,1-2H3
InChIKeyMYOBKIZEWRMTDN-UHFFFAOYSA-N
MW371.49 g/mol
LogP1.44
Rot. Bonds7

About [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone

[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone (PubChem CID 56910698) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone
PubChem CID56910698
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone
SMILESCC(C)(O)CCc1ccc(C(=O)N2CCN(CCn3cncn3)CC2)cc1
InChIInChI=1S/C20H29N5O2/c1-20(2,27)8-7-17-3-5-18(6-4-17)19(26)24-12-9-23(10-13-24)11-14-25-16-21-15-22-25/h3-6,15-16,27H,7-14H2,1-2H3
InChIKeyMYOBKIZEWRMTDN-UHFFFAOYSA-N
XLogP1.44
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

piperidin-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 53001379
N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 32627824
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(5R)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 95880829
(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70787025
(4-methylpiperidin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 24615697
[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 70752813
[3-(1-methylimidazol-2-yl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 119059176
4-[4-[[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methyl]phenyl]-2-methylbutan-2-ol
CID 70728906
(1-phenyltriazol-4-yl)-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 56913867
[3-(1,3-thiazol-2-yl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 118771311
2-(benzotriazol-2-yl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 70724671
1-[(4-methylsulfanylphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
CID 74235053

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone (CID 56910698) is [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone is CC(C)(O)CCc1ccc(C(=O)N2CCN(CCn3cncn3)CC2)cc1.
What is the InChIKey of [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone?
The InChIKey is MYOBKIZEWRMTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-20(2,27)8-7-17-3-5-18(6-4-17)19(26)24-12-9-23(10-13-24)11-14-25-16-21-15-22-25/h3-6,15-16,27H,7-14H2,1-2H3.
What are the key properties of [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone?
[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone has a molecular weight of 371.49 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 56910698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).