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

C18H17N3O2S — CID 866150

IUPACmethyl 2-[[5-(2-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccccc2C)n1-c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-13-8-6-7-11-15(13)17-19-20-18(24-12-16(22)23-2)21(17)14-9-4-3-5-10-14/h3-11H,12H2,1-2H3
InChIKeyKLHOPMZLJMDXAH-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.51
Rot. Bonds5

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

methyl 2-[[5-(2-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 866150) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is methyl 2-[[5-(2-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(2-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID866150
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Namemethyl 2-[[5-(2-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccccc2C)n1-c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-13-8-6-7-11-15(13)17-19-20-18(24-12-16(22)23-2)21(17)14-9-4-3-5-10-14/h3-11H,12H2,1-2H3
InChIKeyKLHOPMZLJMDXAH-UHFFFAOYSA-N
XLogP3.51
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1342395
methyl 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40568292
methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1129172
methyl 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1206678
methyl 3-oxo-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 2348696
ethyl 2-[[5-(2-methylsulfanylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1484219
methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3937254
cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1079512
2-[[5-(2-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6459373
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3167198
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(2-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 866150) is methyl 2-[[5-(2-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(2-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(2-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2ccccc2C)n1-c1ccccc1.
What is the InChIKey of methyl 2-[[5-(2-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is KLHOPMZLJMDXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-13-8-6-7-11-15(13)17-19-20-18(24-12-16(22)23-2)21(17)14-9-4-3-5-10-14/h3-11H,12H2,1-2H3.
What are the key properties of methyl 2-[[5-(2-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-(2-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 339.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 866150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).