methyl 5-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methoxy-3-methylbenzoate

C21H22BrN3O3S — CID 38112760

IUPACmethyl 5-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methoxy-3-methylbenzoate
SMILESCCn1c(SCc2cc(C)c(OC)c(C(=O)OC)c2)nnc1-c1cccc(Br)c1
InChIInChI=1S/C21H22BrN3O3S/c1-5-25-19(15-7-6-8-16(22)11-15)23-24-21(25)29-12-14-9-13(2)18(27-3)17(10-14)20(26)28-4/h6-11H,5,12H2,1-4H3
InChIKeyDDPJSGXSKBDJAB-UHFFFAOYSA-N
MW476.40 g/mol
LogP5.12
Rot. Bonds7

About methyl 5-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methoxy-3-methylbenzoate

methyl 5-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methoxy-3-methylbenzoate (PubChem CID 38112760) has the molecular formula C21H22BrN3O3S and a molecular weight of 476.40 g/mol. Its IUPAC name is methyl 5-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methoxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methoxy-3-methylbenzoate
PubChem CID38112760
Molecular FormulaC21H22BrN3O3S
Molecular Weight476.40 g/mol
Exact Mass475.06
IUPAC Namemethyl 5-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methoxy-3-methylbenzoate
SMILESCCn1c(SCc2cc(C)c(OC)c(C(=O)OC)c2)nnc1-c1cccc(Br)c1
InChIInChI=1S/C21H22BrN3O3S/c1-5-25-19(15-7-6-8-16(22)11-15)23-24-21(25)29-12-14-9-13(2)18(27-3)17(10-14)20(26)28-4/h6-11H,5,12H2,1-4H3
InChIKeyDDPJSGXSKBDJAB-UHFFFAOYSA-N
XLogP5.12
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methoxy-3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methoxy-3-methylbenzoate?
The IUPAC name of methyl 5-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methoxy-3-methylbenzoate (CID 38112760) is methyl 5-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methoxy-3-methylbenzoate.
What is the SMILES notation for methyl 5-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methoxy-3-methylbenzoate?
The canonical SMILES for methyl 5-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methoxy-3-methylbenzoate is CCn1c(SCc2cc(C)c(OC)c(C(=O)OC)c2)nnc1-c1cccc(Br)c1.
What is the InChIKey of methyl 5-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methoxy-3-methylbenzoate?
The InChIKey is DDPJSGXSKBDJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3S/c1-5-25-19(15-7-6-8-16(22)11-15)23-24-21(25)29-12-14-9-13(2)18(27-3)17(10-14)20(26)28-4/h6-11H,5,12H2,1-4H3.
What are the key properties of methyl 5-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methoxy-3-methylbenzoate?
methyl 5-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methoxy-3-methylbenzoate has a molecular weight of 476.40 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methoxy-3-methylbenzoate is sourced from PubChem (CID 38112760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).