tert-butyl 4-[4-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate

C24H35N5O3 — CID 70673619

IUPACtert-butyl 4-[4-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(COc3ccc(-n4cncn4)cc3)CC2)CC1
InChIInChI=1S/C24H35N5O3/c1-24(2,3)32-23(30)28-14-12-27(13-15-28)20-6-4-19(5-7-20)16-31-22-10-8-21(9-11-22)29-18-25-17-26-29/h8-11,17-20H,4-7,12-16H2,1-3H3
InChIKeyCWRVIOSSQUJSCK-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.76
Rot. Bonds5

About tert-butyl 4-[4-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate (PubChem CID 70673619) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate
PubChem CID70673619
Molecular FormulaC24H35N5O3
Molecular Weight441.58 g/mol
Exact Mass441.27
IUPAC Nametert-butyl 4-[4-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(COc3ccc(-n4cncn4)cc3)CC2)CC1
InChIInChI=1S/C24H35N5O3/c1-24(2,3)32-23(30)28-14-12-27(13-15-28)20-6-4-19(5-7-20)16-31-22-10-8-21(9-11-22)29-18-25-17-26-29/h8-11,17-20H,4-7,12-16H2,1-3H3
InChIKeyCWRVIOSSQUJSCK-UHFFFAOYSA-N
XLogP3.76
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[[2-fluoro-4-(triazol-2-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate
CID 70674208
tert-butyl 4-[4-[[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate
CID 70674206
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198
2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]acetic acid
CID 86722948
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162719606
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate (CID 70673619) is tert-butyl 4-[4-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCC(COc3ccc(-n4cncn4)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate?
The InChIKey is CWRVIOSSQUJSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3/c1-24(2,3)32-23(30)28-14-12-27(13-15-28)20-6-4-19(5-7-20)16-31-22-10-8-21(9-11-22)29-18-25-17-26-29/h8-11,17-20H,4-7,12-16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate has a molecular weight of 441.58 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 70673619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).