2-[2-(4,4-dimethylcyclohexen-1-yl)-2-iminoethyl]-5-(4-hydroxyphenyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one

C21H25F3N4O2 — CID 178148789

IUPAC2-[2-(4,4-dimethylcyclohexen-1-yl)-2-iminoethyl]-5-(4-hydroxyphenyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILES[H]/N=C(/Cn1nc(-c2ccc(O)cc2)n(CCC(F)(F)F)c1=O)C1=CCC(C)(C)CC1
InChIInChI=1S/C21H25F3N4O2/c1-20(2)9-7-14(8-10-20)17(25)13-28-19(30)27(12-11-21(22,23)24)18(26-28)15-3-5-16(29)6-4-15/h3-7,25,29H,8-13H2,1-2H3/b25-17-
InChIKeySNRNNNKMOCSTHW-UQQQWYQISA-N
MW422.45 g/mol
LogP4.53
Rot. Bonds6

About 2-[2-(4,4-dimethylcyclohexen-1-yl)-2-iminoethyl]-5-(4-hydroxyphenyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one

2-[2-(4,4-dimethylcyclohexen-1-yl)-2-iminoethyl]-5-(4-hydroxyphenyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (PubChem CID 178148789) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-[2-(4,4-dimethylcyclohexen-1-yl)-2-iminoethyl]-5-(4-hydroxyphenyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(4,4-dimethylcyclohexen-1-yl)-2-iminoethyl]-5-(4-hydroxyphenyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
PubChem CID178148789
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name2-[2-(4,4-dimethylcyclohexen-1-yl)-2-iminoethyl]-5-(4-hydroxyphenyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILES[H]/N=C(/Cn1nc(-c2ccc(O)cc2)n(CCC(F)(F)F)c1=O)C1=CCC(C)(C)CC1
InChIInChI=1S/C21H25F3N4O2/c1-20(2)9-7-14(8-10-20)17(25)13-28-19(30)27(12-11-21(22,23)24)18(26-28)15-3-5-16(29)6-4-15/h3-7,25,29H,8-13H2,1-2H3/b25-17-
InChIKeySNRNNNKMOCSTHW-UQQQWYQISA-N
XLogP4.53
TPSA83.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-2-iminoethyl]-5-(4-hydroxyphenyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-2-iminoethyl]-5-(4-hydroxyphenyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (CID 178148789) is 2-[2-(4,4-dimethylcyclohexen-1-yl)-2-iminoethyl]-5-(4-hydroxyphenyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(4,4-dimethylcyclohexen-1-yl)-2-iminoethyl]-5-(4-hydroxyphenyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(4,4-dimethylcyclohexen-1-yl)-2-iminoethyl]-5-(4-hydroxyphenyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is [H]/N=C(/Cn1nc(-c2ccc(O)cc2)n(CCC(F)(F)F)c1=O)C1=CCC(C)(C)CC1.
What is the InChIKey of 2-[2-(4,4-dimethylcyclohexen-1-yl)-2-iminoethyl]-5-(4-hydroxyphenyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The InChIKey is SNRNNNKMOCSTHW-UQQQWYQISA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-20(2)9-7-14(8-10-20)17(25)13-28-19(30)27(12-11-21(22,23)24)18(26-28)15-3-5-16(29)6-4-15/h3-7,25,29H,8-13H2,1-2H3/b25-17-.
What are the key properties of 2-[2-(4,4-dimethylcyclohexen-1-yl)-2-iminoethyl]-5-(4-hydroxyphenyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
2-[2-(4,4-dimethylcyclohexen-1-yl)-2-iminoethyl]-5-(4-hydroxyphenyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one has a molecular weight of 422.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-dimethylcyclohexen-1-yl)-2-iminoethyl]-5-(4-hydroxyphenyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 178148789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).