methyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C18H18ClN3O2S2 — CID 57464228

IUPACmethyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1scc(C)c1Cl
InChIInChI=1S/C18H18ClN3O2S2/c1-4-22-16(15-14(19)11(2)9-25-15)20-21-18(22)26-10-12-5-7-13(8-6-12)17(23)24-3/h5-9H,4,10H2,1-3H3
InChIKeyJEVWSXYOUBTXQJ-UHFFFAOYSA-N
MW407.95 g/mol
LogP5.07
Rot. Bonds6

About methyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

methyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 57464228) has the molecular formula C18H18ClN3O2S2 and a molecular weight of 407.95 g/mol. Its IUPAC name is methyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID57464228
Molecular FormulaC18H18ClN3O2S2
Molecular Weight407.95 g/mol
Exact Mass407.05
IUPAC Namemethyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1scc(C)c1Cl
InChIInChI=1S/C18H18ClN3O2S2/c1-4-22-16(15-14(19)11(2)9-25-15)20-21-18(22)26-10-12-5-7-13(8-6-12)17(23)24-3/h5-9H,4,10H2,1-3H3
InChIKeyJEVWSXYOUBTXQJ-UHFFFAOYSA-N
XLogP5.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.95
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 57464228) is methyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1scc(C)c1Cl.
What is the InChIKey of methyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is JEVWSXYOUBTXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S2/c1-4-22-16(15-14(19)11(2)9-25-15)20-21-18(22)26-10-12-5-7-13(8-6-12)17(23)24-3/h5-9H,4,10H2,1-3H3.
What are the key properties of methyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 407.95 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 57464228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).