1-[1-[(4-bromophenyl)methyl]triazol-4-yl]cyclohexan-1-ol

C15H18BrN3O — CID 139220270

IUPAC1-[1-[(4-bromophenyl)methyl]triazol-4-yl]cyclohexan-1-ol
SMILESOC1(c2cn(Cc3ccc(Br)cc3)nn2)CCCCC1
InChIInChI=1S/C15H18BrN3O/c16-13-6-4-12(5-7-13)10-19-11-14(17-18-19)15(20)8-2-1-3-9-15/h4-7,11,20H,1-3,8-10H2
InChIKeyDHJNZZONAZXMEY-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.24
Rot. Bonds3

About 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]cyclohexan-1-ol

1-[1-[(4-bromophenyl)methyl]triazol-4-yl]cyclohexan-1-ol (PubChem CID 139220270) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[1-[(4-bromophenyl)methyl]triazol-4-yl]cyclohexan-1-ol
PubChem CID139220270
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name1-[1-[(4-bromophenyl)methyl]triazol-4-yl]cyclohexan-1-ol
SMILESOC1(c2cn(Cc3ccc(Br)cc3)nn2)CCCCC1
InChIInChI=1S/C15H18BrN3O/c16-13-6-4-12(5-7-13)10-19-11-14(17-18-19)15(20)8-2-1-3-9-15/h4-7,11,20H,1-3,8-10H2
InChIKeyDHJNZZONAZXMEY-UHFFFAOYSA-N
XLogP3.24
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]cyclohexan-1-ol?
The IUPAC name of 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]cyclohexan-1-ol (CID 139220270) is 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]cyclohexan-1-ol.
What is the SMILES notation for 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]cyclohexan-1-ol?
The canonical SMILES for 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]cyclohexan-1-ol is OC1(c2cn(Cc3ccc(Br)cc3)nn2)CCCCC1.
What is the InChIKey of 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]cyclohexan-1-ol?
The InChIKey is DHJNZZONAZXMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c16-13-6-4-12(5-7-13)10-19-11-14(17-18-19)15(20)8-2-1-3-9-15/h4-7,11,20H,1-3,8-10H2.
What are the key properties of 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]cyclohexan-1-ol?
1-[1-[(4-bromophenyl)methyl]triazol-4-yl]cyclohexan-1-ol has a molecular weight of 336.23 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]cyclohexan-1-ol is sourced from PubChem (CID 139220270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).