4-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-6-propan-2-ylbenzene-1,3-diol

C18H18ClN3O2 — CID 42624006

IUPAC4-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1cc(-c2cn(Cc3cccc(Cl)c3)nn2)c(O)cc1O
InChIInChI=1S/C18H18ClN3O2/c1-11(2)14-7-15(18(24)8-17(14)23)16-10-22(21-20-16)9-12-4-3-5-13(19)6-12/h3-8,10-11,23-24H,9H2,1-2H3
InChIKeyZHLCMIDBCJJKIT-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.18
Rot. Bonds4

About 4-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-6-propan-2-ylbenzene-1,3-diol

4-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-6-propan-2-ylbenzene-1,3-diol (PubChem CID 42624006) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 4-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-6-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-6-propan-2-ylbenzene-1,3-diol
PubChem CID42624006
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name4-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1cc(-c2cn(Cc3cccc(Cl)c3)nn2)c(O)cc1O
InChIInChI=1S/C18H18ClN3O2/c1-11(2)14-7-15(18(24)8-17(14)23)16-10-22(21-20-16)9-12-4-3-5-13(19)6-12/h3-8,10-11,23-24H,9H2,1-2H3
InChIKeyZHLCMIDBCJJKIT-UHFFFAOYSA-N
XLogP4.18
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-6-propan-2-ylbenzene-1,3-diol
CID 42623925
1-[1-[(3-chlorophenyl)methyl]triazol-4-yl]ethanol
CID 81444396
1-[1-[(3-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419923
3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]phenol
CID 122179796
3-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol
CID 57390248
5-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 56907660
5-[1-[(3-hydroxyphenyl)methyl]triazol-4-yl]benzene-1,3-diol
CID 57399005
5-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
CID 56918634
4-(3-ethoxyphenyl)-1-[(4-propan-2-ylphenyl)methyl]triazole
CID 166349386
1-[(3-chlorophenyl)methyl]-N-(1-pyrazin-2-ylpropan-2-yl)triazole-4-carboxamide
CID 45200047
1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363
7-[1-[(4-chlorophenyl)methyl]triazol-4-yl]quinolin-8-ol
CID 134812896

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-6-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 4-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-6-propan-2-ylbenzene-1,3-diol (CID 42624006) is 4-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-6-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 4-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-6-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 4-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-6-propan-2-ylbenzene-1,3-diol is CC(C)c1cc(-c2cn(Cc3cccc(Cl)c3)nn2)c(O)cc1O.
What is the InChIKey of 4-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-6-propan-2-ylbenzene-1,3-diol?
The InChIKey is ZHLCMIDBCJJKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-11(2)14-7-15(18(24)8-17(14)23)16-10-22(21-20-16)9-12-4-3-5-13(19)6-12/h3-8,10-11,23-24H,9H2,1-2H3.
What are the key properties of 4-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-6-propan-2-ylbenzene-1,3-diol?
4-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-6-propan-2-ylbenzene-1,3-diol has a molecular weight of 343.81 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-6-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 42624006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).