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

C22H31N5O — CID 24818888

IUPAC[1-(cyclohexylmethyl)triazol-4-yl]-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3cn(CC4CCCCC4)nn3)C(C)C2)cc1
InChIInChI=1S/C22H31N5O/c1-17-8-10-20(11-9-17)25-12-13-27(18(2)14-25)22(28)21-16-26(24-23-21)15-19-6-4-3-5-7-19/h8-11,16,18-19H,3-7,12-15H2,1-2H3
InChIKeyJZZZTLQFWXYRLT-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.52
Rot. Bonds4

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

[1-(cyclohexylmethyl)triazol-4-yl]-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone (PubChem CID 24818888) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is [1-(cyclohexylmethyl)triazol-4-yl]-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(cyclohexylmethyl)triazol-4-yl]-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
PubChem CID24818888
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name[1-(cyclohexylmethyl)triazol-4-yl]-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3cn(CC4CCCCC4)nn3)C(C)C2)cc1
InChIInChI=1S/C22H31N5O/c1-17-8-10-20(11-9-17)25-12-13-27(18(2)14-25)22(28)21-16-26(24-23-21)15-19-6-4-3-5-7-19/h8-11,16,18-19H,3-7,12-15H2,1-2H3
InChIKeyJZZZTLQFWXYRLT-UHFFFAOYSA-N
XLogP3.52
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylmethyl)triazol-4-yl]-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(cyclohexylmethyl)triazol-4-yl]-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone (CID 24818888) is [1-(cyclohexylmethyl)triazol-4-yl]-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(cyclohexylmethyl)triazol-4-yl]-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(cyclohexylmethyl)triazol-4-yl]-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)c3cn(CC4CCCCC4)nn3)C(C)C2)cc1.
What is the InChIKey of [1-(cyclohexylmethyl)triazol-4-yl]-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is JZZZTLQFWXYRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-17-8-10-20(11-9-17)25-12-13-27(18(2)14-25)22(28)21-16-26(24-23-21)15-19-6-4-3-5-7-19/h8-11,16,18-19H,3-7,12-15H2,1-2H3.
What are the key properties of [1-(cyclohexylmethyl)triazol-4-yl]-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
[1-(cyclohexylmethyl)triazol-4-yl]-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 381.52 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethyl)triazol-4-yl]-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24818888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).