N-[4-(3-bromo-4-cyanophenoxy)cyclohexyl]-1-methyltriazole-4-carboxamide

C17H18BrN5O2 — CID 155218830

IUPACN-[4-(3-bromo-4-cyanophenoxy)cyclohexyl]-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NC2CCC(Oc3ccc(C#N)c(Br)c3)CC2)nn1
InChIInChI=1S/C17H18BrN5O2/c1-23-10-16(21-22-23)17(24)20-12-3-6-13(7-4-12)25-14-5-2-11(9-19)15(18)8-14/h2,5,8,10,12-13H,3-4,6-7H2,1H3,(H,20,24)
InChIKeyHIXTZURQFYJJGJ-UHFFFAOYSA-N
MW404.27 g/mol
LogP2.57
Rot. Bonds4

About N-[4-(3-bromo-4-cyanophenoxy)cyclohexyl]-1-methyltriazole-4-carboxamide

N-[4-(3-bromo-4-cyanophenoxy)cyclohexyl]-1-methyltriazole-4-carboxamide (PubChem CID 155218830) has the molecular formula C17H18BrN5O2 and a molecular weight of 404.27 g/mol. Its IUPAC name is N-[4-(3-bromo-4-cyanophenoxy)cyclohexyl]-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-bromo-4-cyanophenoxy)cyclohexyl]-1-methyltriazole-4-carboxamide
PubChem CID155218830
Molecular FormulaC17H18BrN5O2
Molecular Weight404.27 g/mol
Exact Mass403.06
IUPAC NameN-[4-(3-bromo-4-cyanophenoxy)cyclohexyl]-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NC2CCC(Oc3ccc(C#N)c(Br)c3)CC2)nn1
InChIInChI=1S/C17H18BrN5O2/c1-23-10-16(21-22-23)17(24)20-12-3-6-13(7-4-12)25-14-5-2-11(9-19)15(18)8-14/h2,5,8,10,12-13H,3-4,6-7H2,1H3,(H,20,24)
InChIKeyHIXTZURQFYJJGJ-UHFFFAOYSA-N
XLogP2.57
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-(3-bromo-4-cyanophenoxy)cyclohexyl]-1-methyltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(3-bromo-4-cyanophenoxy)cyclohexyl]-5-chloropyrazine-2-carboxamide
CID 155219255
N-[4-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]-1-methyltriazole-4-carboxamide
CID 155218567
N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 176985888
5-chloro-N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]pyridine-2-carboxamide
CID 176992974
N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide
CID 155219140
N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-1-methyltriazole-4-carboxamide
CID 90634332
N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrimidine-2-carboxamide
CID 155219159
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide
CID 134414170
5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide
CID 155212972
5-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155212260
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155218483
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-oxopiperidin-1-yl)pyridazine-3-carboxamide
CID 155212141

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromo-4-cyanophenoxy)cyclohexyl]-1-methyltriazole-4-carboxamide?
The IUPAC name of N-[4-(3-bromo-4-cyanophenoxy)cyclohexyl]-1-methyltriazole-4-carboxamide (CID 155218830) is N-[4-(3-bromo-4-cyanophenoxy)cyclohexyl]-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-(3-bromo-4-cyanophenoxy)cyclohexyl]-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-[4-(3-bromo-4-cyanophenoxy)cyclohexyl]-1-methyltriazole-4-carboxamide is Cn1cc(C(=O)NC2CCC(Oc3ccc(C#N)c(Br)c3)CC2)nn1.
What is the InChIKey of N-[4-(3-bromo-4-cyanophenoxy)cyclohexyl]-1-methyltriazole-4-carboxamide?
The InChIKey is HIXTZURQFYJJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2/c1-23-10-16(21-22-23)17(24)20-12-3-6-13(7-4-12)25-14-5-2-11(9-19)15(18)8-14/h2,5,8,10,12-13H,3-4,6-7H2,1H3,(H,20,24).
What are the key properties of N-[4-(3-bromo-4-cyanophenoxy)cyclohexyl]-1-methyltriazole-4-carboxamide?
N-[4-(3-bromo-4-cyanophenoxy)cyclohexyl]-1-methyltriazole-4-carboxamide has a molecular weight of 404.27 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromo-4-cyanophenoxy)cyclohexyl]-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 155218830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).