5-[2-[4-(3-aminophenyl)piperazin-1-yl]ethyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one

C22H34N6O — CID 59536468

IUPAC5-[2-[4-(3-aminophenyl)piperazin-1-yl]ethyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(CCN2CCN(c3cccc(N)c3)CC2)n(CC2CCCCC2)c1=O
InChIInChI=1S/C22H34N6O/c1-25-22(29)28(17-18-6-3-2-4-7-18)21(24-25)10-11-26-12-14-27(15-13-26)20-9-5-8-19(23)16-20/h5,8-9,16,18H,2-4,6-7,10-15,17,23H2,1H3
InChIKeyLOXKJHDNJRBOOS-UHFFFAOYSA-N
MW398.56 g/mol
LogP2.11
Rot. Bonds6

About 5-[2-[4-(3-aminophenyl)piperazin-1-yl]ethyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one

5-[2-[4-(3-aminophenyl)piperazin-1-yl]ethyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one (PubChem CID 59536468) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is 5-[2-[4-(3-aminophenyl)piperazin-1-yl]ethyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[2-[4-(3-aminophenyl)piperazin-1-yl]ethyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one
PubChem CID59536468
Molecular FormulaC22H34N6O
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC Name5-[2-[4-(3-aminophenyl)piperazin-1-yl]ethyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(CCN2CCN(c3cccc(N)c3)CC2)n(CC2CCCCC2)c1=O
InChIInChI=1S/C22H34N6O/c1-25-22(29)28(17-18-6-3-2-4-7-18)21(24-25)10-11-26-12-14-27(15-13-26)20-9-5-8-19(23)16-20/h5,8-9,16,18H,2-4,6-7,10-15,17,23H2,1H3
InChIKeyLOXKJHDNJRBOOS-UHFFFAOYSA-N
XLogP2.11
TPSA72.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(3-aminophenyl)piperazin-1-yl]ethyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[2-[4-(3-aminophenyl)piperazin-1-yl]ethyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one (CID 59536468) is 5-[2-[4-(3-aminophenyl)piperazin-1-yl]ethyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[2-[4-(3-aminophenyl)piperazin-1-yl]ethyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[2-[4-(3-aminophenyl)piperazin-1-yl]ethyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one is Cn1nc(CCN2CCN(c3cccc(N)c3)CC2)n(CC2CCCCC2)c1=O.
What is the InChIKey of 5-[2-[4-(3-aminophenyl)piperazin-1-yl]ethyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one?
The InChIKey is LOXKJHDNJRBOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O/c1-25-22(29)28(17-18-6-3-2-4-7-18)21(24-25)10-11-26-12-14-27(15-13-26)20-9-5-8-19(23)16-20/h5,8-9,16,18H,2-4,6-7,10-15,17,23H2,1H3.
What are the key properties of 5-[2-[4-(3-aminophenyl)piperazin-1-yl]ethyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one?
5-[2-[4-(3-aminophenyl)piperazin-1-yl]ethyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one has a molecular weight of 398.56 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(3-aminophenyl)piperazin-1-yl]ethyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 59536468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).