methyl 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C14H16BrN3O3S — CID 1163238

IUPACmethyl 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)OC
InChIInChI=1S/C14H16BrN3O3S/c1-3-18-12(8-21-11-6-4-10(15)5-7-11)16-17-14(18)22-9-13(19)20-2/h4-7H,3,8-9H2,1-2H3
InChIKeyCPZJKMVXRXZPLZ-UHFFFAOYSA-N
MW386.27 g/mol
LogP2.90
Rot. Bonds7

About methyl 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1163238) has the molecular formula C14H16BrN3O3S and a molecular weight of 386.27 g/mol. Its IUPAC name is methyl 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1163238
Molecular FormulaC14H16BrN3O3S
Molecular Weight386.27 g/mol
Exact Mass385.01
IUPAC Namemethyl 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)OC
InChIInChI=1S/C14H16BrN3O3S/c1-3-18-12(8-21-11-6-4-10(15)5-7-11)16-17-14(18)22-9-13(19)20-2/h4-7H,3,8-9H2,1-2H3
InChIKeyCPZJKMVXRXZPLZ-UHFFFAOYSA-N
XLogP2.90
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1163238) is methyl 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)OC.
What is the InChIKey of methyl 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is CPZJKMVXRXZPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3S/c1-3-18-12(8-21-11-6-4-10(15)5-7-11)16-17-14(18)22-9-13(19)20-2/h4-7H,3,8-9H2,1-2H3.
What are the key properties of methyl 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 386.27 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1163238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).