5-[2-[4-[[(4S)-2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-triazol-3-one

C29H33N5O2 — CID 67856958

IUPAC5-[2-[4-[[(4S)-2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-triazol-3-one
SMILESCCCCC1=N[C@@](C)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C2=NC(=O)N=N2)cc1
InChIInChI=1S/C29H33N5O2/c1-3-4-14-25-31-29(2,22-10-6-5-7-11-22)27(35)34(25)19-20-15-17-21(18-16-20)23-12-8-9-13-24(23)26-30-28(36)33-32-26/h8-9,12-13,15-18,22H,3-7,10-11,14,19H2,1-2H3/t29-/m0/s1
InChIKeyRPZWOSMYNNEBCS-LJAQVGFWSA-N
MW483.62 g/mol
LogP6.96
Rot. Bonds8

About 5-[2-[4-[[(4S)-2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-triazol-3-one

5-[2-[4-[[(4S)-2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-triazol-3-one (PubChem CID 67856958) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 5-[2-[4-[[(4S)-2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[2-[4-[[(4S)-2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-triazol-3-one
PubChem CID67856958
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name5-[2-[4-[[(4S)-2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-triazol-3-one
SMILESCCCCC1=N[C@@](C)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C2=NC(=O)N=N2)cc1
InChIInChI=1S/C29H33N5O2/c1-3-4-14-25-31-29(2,22-10-6-5-7-11-22)27(35)34(25)19-20-15-17-21(18-16-20)23-12-8-9-13-24(23)26-30-28(36)33-32-26/h8-9,12-13,15-18,22H,3-7,10-11,14,19H2,1-2H3/t29-/m0/s1
InChIKeyRPZWOSMYNNEBCS-LJAQVGFWSA-N
XLogP6.96
TPSA86.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[(4S)-2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-[2-[4-[[(4S)-2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-triazol-3-one (CID 67856958) is 5-[2-[4-[[(4S)-2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[2-[4-[[(4S)-2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-[2-[4-[[(4S)-2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-triazol-3-one is CCCCC1=N[C@@](C)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C2=NC(=O)N=N2)cc1.
What is the InChIKey of 5-[2-[4-[[(4S)-2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is RPZWOSMYNNEBCS-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-3-4-14-25-31-29(2,22-10-6-5-7-11-22)27(35)34(25)19-20-15-17-21(18-16-20)23-12-8-9-13-24(23)26-30-28(36)33-32-26/h8-9,12-13,15-18,22H,3-7,10-11,14,19H2,1-2H3/t29-/m0/s1.
What are the key properties of 5-[2-[4-[[(4S)-2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-triazol-3-one?
5-[2-[4-[[(4S)-2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 483.62 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[(4S)-2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 67856958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).