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

C14H17N3O2S — CID 6469195

IUPACmethyl 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CCc2ccccc2)n1C
InChIInChI=1S/C14H17N3O2S/c1-17-12(9-8-11-6-4-3-5-7-11)15-16-14(17)20-10-13(18)19-2/h3-7H,8-10H2,1-2H3
InChIKeyHRJBQUREDQBSBB-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.87
Rot. Bonds6

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

methyl 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 6469195) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is methyl 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID6469195
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Namemethyl 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CCc2ccccc2)n1C
InChIInChI=1S/C14H17N3O2S/c1-17-12(9-8-11-6-4-3-5-7-11)15-16-14(17)20-10-13(18)19-2/h3-7H,8-10H2,1-2H3
InChIKeyHRJBQUREDQBSBB-UHFFFAOYSA-N
XLogP1.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 6469195) is methyl 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CCc2ccccc2)n1C.
What is the InChIKey of methyl 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is HRJBQUREDQBSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-17-12(9-8-11-6-4-3-5-7-11)15-16-14(17)20-10-13(18)19-2/h3-7H,8-10H2,1-2H3.
What are the key properties of methyl 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 291.38 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 6469195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).