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

C24H26N4O3 — CID 118030422

IUPACmethyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate
SMILESCCOc1n[nH]c(-c2ccc(-c3ccc(C4=CCC(CC(=O)OC)CC4)nc3)cc2)n1
InChIInChI=1S/C24H26N4O3/c1-3-31-24-26-23(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/h6,8-13,15-16H,3-5,7,14H2,1-2H3,(H,26,27,28)
InChIKeyIYTLPVRDCSPCBZ-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.68
Rot. Bonds7

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]cyclohex-3-en-1-yl]acetate (PubChem CID 118030422) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 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.

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
PubChem CID118030422
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Namemethyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate
SMILESCCOc1n[nH]c(-c2ccc(-c3ccc(C4=CCC(CC(=O)OC)CC4)nc3)cc2)n1
InChIInChI=1S/C24H26N4O3/c1-3-31-24-26-23(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/h6,8-13,15-16H,3-5,7,14H2,1-2H3,(H,26,27,28)
InChIKeyIYTLPVRDCSPCBZ-UHFFFAOYSA-N
XLogP4.68
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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?
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 (CID 118030422) is methyl 2-[4-[5-[4-(3-ethoxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]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?
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 is CCOc1n[nH]c(-c2ccc(-c3ccc(C4=CCC(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?
The InChIKey is IYTLPVRDCSPCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-3-31-24-26-23(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/h6,8-13,15-16H,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]cyclohex-3-en-1-yl]acetate has a molecular weight of 418.50 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 118030422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).