[1-(cyclohexylmethyl)triazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

C22H31N5O2 — CID 24816907

IUPAC[1-(cyclohexylmethyl)triazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2cn(CC3CCCCC3)nn2)CC1
InChIInChI=1S/C22H31N5O2/c1-2-29-21-11-7-6-10-20(21)25-12-14-26(15-13-25)22(28)19-17-27(24-23-19)16-18-8-4-3-5-9-18/h6-7,10-11,17-18H,2-5,8-9,12-16H2,1H3
InChIKeyWEXKHRZJDNTLHT-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.22
Rot. Bonds6

About [1-(cyclohexylmethyl)triazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

[1-(cyclohexylmethyl)triazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 24816907) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is [1-(cyclohexylmethyl)triazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(cyclohexylmethyl)triazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
PubChem CID24816907
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name[1-(cyclohexylmethyl)triazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2cn(CC3CCCCC3)nn2)CC1
InChIInChI=1S/C22H31N5O2/c1-2-29-21-11-7-6-10-20(21)25-12-14-26(15-13-25)22(28)19-17-27(24-23-19)16-18-8-4-3-5-9-18/h6-7,10-11,17-18H,2-5,8-9,12-16H2,1H3
InChIKeyWEXKHRZJDNTLHT-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylmethyl)triazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(cyclohexylmethyl)triazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (CID 24816907) is [1-(cyclohexylmethyl)triazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(cyclohexylmethyl)triazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(cyclohexylmethyl)triazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is CCOc1ccccc1N1CCN(C(=O)c2cn(CC3CCCCC3)nn2)CC1.
What is the InChIKey of [1-(cyclohexylmethyl)triazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is WEXKHRZJDNTLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-2-29-21-11-7-6-10-20(21)25-12-14-26(15-13-25)22(28)19-17-27(24-23-19)16-18-8-4-3-5-9-18/h6-7,10-11,17-18H,2-5,8-9,12-16H2,1H3.
What are the key properties of [1-(cyclohexylmethyl)triazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
[1-(cyclohexylmethyl)triazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 397.52 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethyl)triazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24816907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).