5-[1-(4-butylcyclohexanecarbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

C22H38N4O2 — CID 90541146

IUPAC5-[1-(4-butylcyclohexanecarbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCCCC1CCC(C(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)CC1
InChIInChI=1S/C22H38N4O2/c1-5-6-8-17-10-12-18(13-11-17)21(27)25-14-7-9-19(15-25)20-23-24(4)22(28)26(20)16(2)3/h16-19H,5-15H2,1-4H3
InChIKeyDYHLSYJTAPKINJ-UHFFFAOYSA-N
MW390.57 g/mol
LogP3.87
Rot. Bonds6

About 5-[1-(4-butylcyclohexanecarbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

5-[1-(4-butylcyclohexanecarbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541146) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 5-[1-(4-butylcyclohexanecarbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(4-butylcyclohexanecarbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541146
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Name5-[1-(4-butylcyclohexanecarbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCCCC1CCC(C(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)CC1
InChIInChI=1S/C22H38N4O2/c1-5-6-8-17-10-12-18(13-11-17)21(27)25-14-7-9-19(15-25)20-23-24(4)22(28)26(20)16(2)3/h16-19H,5-15H2,1-4H3
InChIKeyDYHLSYJTAPKINJ-UHFFFAOYSA-N
XLogP3.87
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-butylcyclohexanecarbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(4-butylcyclohexanecarbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541146) is 5-[1-(4-butylcyclohexanecarbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(4-butylcyclohexanecarbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(4-butylcyclohexanecarbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CCCCC1CCC(C(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)CC1.
What is the InChIKey of 5-[1-(4-butylcyclohexanecarbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is DYHLSYJTAPKINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-5-6-8-17-10-12-18(13-11-17)21(27)25-14-7-9-19(15-25)20-23-24(4)22(28)26(20)16(2)3/h16-19H,5-15H2,1-4H3.
What are the key properties of 5-[1-(4-butylcyclohexanecarbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-[1-(4-butylcyclohexanecarbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 390.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-butylcyclohexanecarbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).