1-(2-cyclohexyl-5-phenyltriazol-4-yl)-4-hydroxybutan-1-one

C18H23N3O2 — CID 59245140

IUPAC1-(2-cyclohexyl-5-phenyltriazol-4-yl)-4-hydroxybutan-1-one
SMILESO=C(CCCO)c1nn(C2CCCCC2)nc1-c1ccccc1
InChIInChI=1S/C18H23N3O2/c22-13-7-12-16(23)18-17(14-8-3-1-4-9-14)19-21(20-18)15-10-5-2-6-11-15/h1,3-4,8-9,15,22H,2,5-7,10-13H2
InChIKeyGSCUTZBHCQTTPI-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.41
Rot. Bonds6

About 1-(2-cyclohexyl-5-phenyltriazol-4-yl)-4-hydroxybutan-1-one

1-(2-cyclohexyl-5-phenyltriazol-4-yl)-4-hydroxybutan-1-one (PubChem CID 59245140) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(2-cyclohexyl-5-phenyltriazol-4-yl)-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(2-cyclohexyl-5-phenyltriazol-4-yl)-4-hydroxybutan-1-one
PubChem CID59245140
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-(2-cyclohexyl-5-phenyltriazol-4-yl)-4-hydroxybutan-1-one
SMILESO=C(CCCO)c1nn(C2CCCCC2)nc1-c1ccccc1
InChIInChI=1S/C18H23N3O2/c22-13-7-12-16(23)18-17(14-8-3-1-4-9-14)19-21(20-18)15-10-5-2-6-11-15/h1,3-4,8-9,15,22H,2,5-7,10-13H2
InChIKeyGSCUTZBHCQTTPI-UHFFFAOYSA-N
XLogP3.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexyl-5-phenyltriazol-4-yl)-4-hydroxybutan-1-one?
The IUPAC name of 1-(2-cyclohexyl-5-phenyltriazol-4-yl)-4-hydroxybutan-1-one (CID 59245140) is 1-(2-cyclohexyl-5-phenyltriazol-4-yl)-4-hydroxybutan-1-one.
What is the SMILES notation for 1-(2-cyclohexyl-5-phenyltriazol-4-yl)-4-hydroxybutan-1-one?
The canonical SMILES for 1-(2-cyclohexyl-5-phenyltriazol-4-yl)-4-hydroxybutan-1-one is O=C(CCCO)c1nn(C2CCCCC2)nc1-c1ccccc1.
What is the InChIKey of 1-(2-cyclohexyl-5-phenyltriazol-4-yl)-4-hydroxybutan-1-one?
The InChIKey is GSCUTZBHCQTTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c22-13-7-12-16(23)18-17(14-8-3-1-4-9-14)19-21(20-18)15-10-5-2-6-11-15/h1,3-4,8-9,15,22H,2,5-7,10-13H2.
What are the key properties of 1-(2-cyclohexyl-5-phenyltriazol-4-yl)-4-hydroxybutan-1-one?
1-(2-cyclohexyl-5-phenyltriazol-4-yl)-4-hydroxybutan-1-one has a molecular weight of 313.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexyl-5-phenyltriazol-4-yl)-4-hydroxybutan-1-one is sourced from PubChem (CID 59245140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).