methyl 4-[[2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C25H28N4O4S — CID 2958500

IUPACmethyl 4-[[2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H28N4O4S/c1-3-29-22(15-33-21-13-10-17-6-4-5-7-19(17)14-21)27-28-25(29)34-16-23(30)26-20-11-8-18(9-12-20)24(31)32-2/h8-14H,3-7,15-16H2,1-2H3,(H,26,30)
InChIKeyOUXHDAOUCWZEAC-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.27
Rot. Bonds9

About methyl 4-[[2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2958500) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is methyl 4-[[2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID2958500
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Namemethyl 4-[[2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H28N4O4S/c1-3-29-22(15-33-21-13-10-17-6-4-5-7-19(17)14-21)27-28-25(29)34-16-23(30)26-20-11-8-18(9-12-20)24(31)32-2/h8-14H,3-7,15-16H2,1-2H3,(H,26,30)
InChIKeyOUXHDAOUCWZEAC-UHFFFAOYSA-N
XLogP4.27
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2958500) is methyl 4-[[2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is OUXHDAOUCWZEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-3-29-22(15-33-21-13-10-17-6-4-5-7-19(17)14-21)27-28-25(29)34-16-23(30)26-20-11-8-18(9-12-20)24(31)32-2/h8-14H,3-7,15-16H2,1-2H3,(H,26,30).
What are the key properties of methyl 4-[[2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 480.59 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2958500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).