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

C19H18N3O3S- — CID 6978187

IUPAC2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccccc1OCc1nnc(SCC(=O)[O-])n1Cc1ccccc1
InChIInChI=1S/C19H19N3O3S/c1-14-7-5-6-10-16(14)25-12-17-20-21-19(26-13-18(23)24)22(17)11-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,23,24)/p-1
InChIKeyUGRNRZUIDSOYHL-UHFFFAOYSA-M
MW368.44 g/mol
LogP2.06
Rot. Bonds8

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

2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 6978187) has the molecular formula C19H18N3O3S- and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID6978187
Molecular FormulaC19H18N3O3S-
Molecular Weight368.44 g/mol
Exact Mass368.11
IUPAC Name2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccccc1OCc1nnc(SCC(=O)[O-])n1Cc1ccccc1
InChIInChI=1S/C19H19N3O3S/c1-14-7-5-6-10-16(14)25-12-17-20-21-19(26-13-18(23)24)22(17)11-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,23,24)/p-1
InChIKeyUGRNRZUIDSOYHL-UHFFFAOYSA-M
XLogP2.06
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2917898
(2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2292287
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6952051
N-(3-acetylphenyl)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163487
2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1153808
2-[[4-benzyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154819
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 647820
2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7385323
2-[[4-benzyl-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 1300452
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1232451
2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3982179

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 6978187) is 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is Cc1ccccc1OCc1nnc(SCC(=O)[O-])n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is UGRNRZUIDSOYHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N3O3S/c1-14-7-5-6-10-16(14)25-12-17-20-21-19(26-13-18(23)24)22(17)11-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,23,24)/p-1.
What are the key properties of 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 368.44 g/mol, XLogP of 2.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 6978187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).