1-[4-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone

C22H31N5O2 — CID 71791979

IUPAC1-[4-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CCN(Cc2nncn2C2CCCCC2)CC1
InChIInChI=1S/C22H31N5O2/c1-29-20-10-6-5-7-18(20)15-22(28)26-13-11-25(12-14-26)16-21-24-23-17-27(21)19-8-3-2-4-9-19/h5-7,10,17,19H,2-4,8-9,11-16H2,1H3
InChIKeyLZEFLJNIPGXHRE-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.68
Rot. Bonds6

About 1-[4-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone

1-[4-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 71791979) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[4-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID71791979
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-[4-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CCN(Cc2nncn2C2CCCCC2)CC1
InChIInChI=1S/C22H31N5O2/c1-29-20-10-6-5-7-18(20)15-22(28)26-13-11-25(12-14-26)16-21-24-23-17-27(21)19-8-3-2-4-9-19/h5-7,10,17,19H,2-4,8-9,11-16H2,1H3
InChIKeyLZEFLJNIPGXHRE-UHFFFAOYSA-N
XLogP2.68
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone (CID 71791979) is 1-[4-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1CCN(Cc2nncn2C2CCCCC2)CC1.
What is the InChIKey of 1-[4-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is LZEFLJNIPGXHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-29-20-10-6-5-7-18(20)15-22(28)26-13-11-25(12-14-26)16-21-24-23-17-27(21)19-8-3-2-4-9-19/h5-7,10,17,19H,2-4,8-9,11-16H2,1H3.
What are the key properties of 1-[4-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone?
1-[4-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 397.52 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 71791979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).