methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohexyl]acetate

C48H54N8O6 — CID 157280370

IUPACmethyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohexyl]acetate
SMILESCCOc1n[nH]c(-c2ccc(-c3ccc(C4=CCC(CC(=O)OC)CC4)nc3)cc2)n1.CCOc1n[nH]c(-c2ccc(-c3ccc(C4CCC(CC(=O)OC)CC4)nc3)cc2)n1
InChIInChI=1S/C24H28N4O3.C24H26N4O3/c2*1-3-31-24-26-23(27-28-24)19-10-8-17(9-11-19)20-12-13-21(25-15-20)18-6-4-16(5-7-18)14-22(29)30-2/h8-13,15-16,18H,3-7,14H2,1-2H3,(H,26,27,28);6,8-13,15-16H,3-5,7,14H2,1-2H3,(H,26,27,28)
InChIKeyAZPCAVYELNMHNO-UHFFFAOYSA-N
MW839.01 g/mol
LogP9.45
Rot. Bonds14

About methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohexyl]acetate

methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohexyl]acetate (PubChem CID 157280370) has the molecular formula C48H54N8O6 and a molecular weight of 839.01 g/mol. Its IUPAC name is methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohexyl]acetate
PubChem CID157280370
Molecular FormulaC48H54N8O6
Molecular Weight839.01 g/mol
Exact Mass838.42
IUPAC Namemethyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohexyl]acetate
SMILESCCOc1n[nH]c(-c2ccc(-c3ccc(C4=CCC(CC(=O)OC)CC4)nc3)cc2)n1.CCOc1n[nH]c(-c2ccc(-c3ccc(C4CCC(CC(=O)OC)CC4)nc3)cc2)n1
InChIInChI=1S/C24H28N4O3.C24H26N4O3/c2*1-3-31-24-26-23(27-28-24)19-10-8-17(9-11-19)20-12-13-21(25-15-20)18-6-4-16(5-7-18)14-22(29)30-2/h8-13,15-16,18H,3-7,14H2,1-2H3,(H,26,27,28);6,8-13,15-16H,3-5,7,14H2,1-2H3,(H,26,27,28)
InChIKeyAZPCAVYELNMHNO-UHFFFAOYSA-N
XLogP9.45
TPSA179.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.01
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohexyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

Azole derivative 7
CID 71585251
2-[4-[5-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
CID 71611593
2-[4-[5-[5-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
CID 71611736
2-[4-[5-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]pyridin-2-yl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
CID 71611740
methyl 2-[4-[5-[5-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetate
CID 89647799
2-[4-[5-[3-fluoro-4-(5-pyrimidin-4-yl-1H-1,2,4-triazol-3-yl)phenyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
CID 89660364
2-[4-[5-[5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
CID 89660402
2-[4-[4-[5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 89660407
2-[4-[4-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 89660413
2-[4-[5-[5-[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]pyridin-2-yl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
CID 89660437
2-[4-[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyridin-2-yl]cyclohexyl]acetic acid
CID 118020604
2-[4-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridin-2-yl]phenyl]cyclohexyl]acetic acid
CID 118020664

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohexyl]acetate (CID 157280370) is methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohexyl]acetate is CCOc1n[nH]c(-c2ccc(-c3ccc(C4=CCC(CC(=O)OC)CC4)nc3)cc2)n1.CCOc1n[nH]c(-c2ccc(-c3ccc(C4CCC(CC(=O)OC)CC4)nc3)cc2)n1.
What is the InChIKey of methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohexyl]acetate?
The InChIKey is AZPCAVYELNMHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3.C24H26N4O3/c2*1-3-31-24-26-23(27-28-24)19-10-8-17(9-11-19)20-12-13-21(25-15-20)18-6-4-16(5-7-18)14-22(29)30-2/h8-13,15-16,18H,3-7,14H2,1-2H3,(H,26,27,28);6,8-13,15-16H,3-5,7,14H2,1-2H3,(H,26,27,28).
What are the key properties of methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohexyl]acetate?
methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohexyl]acetate has a molecular weight of 839.01 g/mol, XLogP of 9.45, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohexyl]acetate is sourced from PubChem (CID 157280370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).