4-(cyclohexylmethyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one

C15H27N5O — CID 50976295

IUPAC4-(cyclohexylmethyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESCN1CCN(Cc2n[nH]c(=O)n2CC2CCCCC2)CC1
InChIInChI=1S/C15H27N5O/c1-18-7-9-19(10-8-18)12-14-16-17-15(21)20(14)11-13-5-3-2-4-6-13/h13H,2-12H2,1H3,(H,17,21)
InChIKeyLLQFESYGIYROSM-UHFFFAOYSA-N
MW293.41 g/mol
LogP0.90
Rot. Bonds4

About 4-(cyclohexylmethyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one

4-(cyclohexylmethyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 50976295) has the molecular formula C15H27N5O and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID50976295
Molecular FormulaC15H27N5O
Molecular Weight293.41 g/mol
Exact Mass293.22
IUPAC Name4-(cyclohexylmethyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESCN1CCN(Cc2n[nH]c(=O)n2CC2CCCCC2)CC1
InChIInChI=1S/C15H27N5O/c1-18-7-9-19(10-8-18)12-14-16-17-15(21)20(14)11-13-5-3-2-4-6-13/h13H,2-12H2,1H3,(H,17,21)
InChIKeyLLQFESYGIYROSM-UHFFFAOYSA-N
XLogP0.90
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(cyclohexylmethyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one (CID 50976295) is 4-(cyclohexylmethyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(cyclohexylmethyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one is CN1CCN(Cc2n[nH]c(=O)n2CC2CCCCC2)CC1.
What is the InChIKey of 4-(cyclohexylmethyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is LLQFESYGIYROSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O/c1-18-7-9-19(10-8-18)12-14-16-17-15(21)20(14)11-13-5-3-2-4-6-13/h13H,2-12H2,1H3,(H,17,21).
What are the key properties of 4-(cyclohexylmethyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one?
4-(cyclohexylmethyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 293.41 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50976295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).