2-[[2-(1-benzyltriazol-4-yl)phenyl]methyl]-3-hydroxycyclohex-2-en-1-one

C22H21N3O2 — CID 46850154

IUPAC2-[[2-(1-benzyltriazol-4-yl)phenyl]methyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1Cc1ccccc1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C22H21N3O2/c26-21-11-6-12-22(27)19(21)13-17-9-4-5-10-18(17)20-15-25(24-23-20)14-16-7-2-1-3-8-16/h1-5,7-10,15,26H,6,11-14H2
InChIKeyMHUPSRPCNGXLQW-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.10
Rot. Bonds5

About 2-[[2-(1-benzyltriazol-4-yl)phenyl]methyl]-3-hydroxycyclohex-2-en-1-one

2-[[2-(1-benzyltriazol-4-yl)phenyl]methyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 46850154) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[[2-(1-benzyltriazol-4-yl)phenyl]methyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[[2-(1-benzyltriazol-4-yl)phenyl]methyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID46850154
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-[[2-(1-benzyltriazol-4-yl)phenyl]methyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1Cc1ccccc1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C22H21N3O2/c26-21-11-6-12-22(27)19(21)13-17-9-4-5-10-18(17)20-15-25(24-23-20)14-16-7-2-1-3-8-16/h1-5,7-10,15,26H,6,11-14H2
InChIKeyMHUPSRPCNGXLQW-UHFFFAOYSA-N
XLogP4.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-benzyltriazol-4-yl)benzaldehyde
CID 86652420
5-(1-benzyltriazol-4-yl)-1H-pyrimidine-2,4-dione
CID 122373099
1-benzyltriazole-4-carbonyl chloride
CID 87720228
3-(1-benzyltriazol-4-yl)chromen-2-one
CID 71541027
1-benzyl-4-(2-bromothiophen-3-yl)triazole
CID 132571161
1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363
5-[3-[[4-(2-ethylphenyl)triazol-1-yl]methyl]phenyl]tetrazolidine
CID 134080308
(1-benzyltriazol-4-yl)-cyclohexylmethanone
CID 71763813
1,4-dibenzyltriazole
CID 56663361
1-benzyl-4-thiophen-2-yltriazole
CID 11715687
(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 154884212
3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 171149279

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-benzyltriazol-4-yl)phenyl]methyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[[2-(1-benzyltriazol-4-yl)phenyl]methyl]-3-hydroxycyclohex-2-en-1-one (CID 46850154) is 2-[[2-(1-benzyltriazol-4-yl)phenyl]methyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[[2-(1-benzyltriazol-4-yl)phenyl]methyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[[2-(1-benzyltriazol-4-yl)phenyl]methyl]-3-hydroxycyclohex-2-en-1-one is O=C1CCCC(O)=C1Cc1ccccc1-c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 2-[[2-(1-benzyltriazol-4-yl)phenyl]methyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is MHUPSRPCNGXLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c26-21-11-6-12-22(27)19(21)13-17-9-4-5-10-18(17)20-15-25(24-23-20)14-16-7-2-1-3-8-16/h1-5,7-10,15,26H,6,11-14H2.
What are the key properties of 2-[[2-(1-benzyltriazol-4-yl)phenyl]methyl]-3-hydroxycyclohex-2-en-1-one?
2-[[2-(1-benzyltriazol-4-yl)phenyl]methyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 359.43 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-benzyltriazol-4-yl)phenyl]methyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 46850154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).