(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate

C11H10N3O2S- — CID 6931161

IUPAC(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
SMILESCn1cnnc1S[C@@H](C(=O)[O-])c1ccccc1
InChIInChI=1S/C11H11N3O2S/c1-14-7-12-13-11(14)17-9(10(15)16)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,15,16)/p-1/t9-/m1/s1
InChIKeyLMYXGRLHGLZUOR-SECBINFHSA-M
MW248.29 g/mol
LogP0.40
Rot. Bonds4

About (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate

(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate (PubChem CID 6931161) has the molecular formula C11H10N3O2S- and a molecular weight of 248.29 g/mol. Its IUPAC name is (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate.

Molecular Properties

Compound Name(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
PubChem CID6931161
Molecular FormulaC11H10N3O2S-
Molecular Weight248.29 g/mol
Exact Mass248.05
IUPAC Name(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
SMILESCn1cnnc1S[C@@H](C(=O)[O-])c1ccccc1
InChIInChI=1S/C11H11N3O2S/c1-14-7-12-13-11(14)17-9(10(15)16)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,15,16)/p-1/t9-/m1/s1
InChIKeyLMYXGRLHGLZUOR-SECBINFHSA-M
XLogP0.40
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate
CID 728234
4-[(4-Methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 646469
ethyl phenyl(4H-1,2,4-triazol-3-ylsulfanyl)acetate
CID 2789683
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethan-1-one
CID 780424
2-(4H-1,2,4-triazol-3-ylthio)-2-phenylacetic acid
CID 3755903
1,2,4-triazol-1-yl (2R,5R)-5-acetylsulfanyl-2-(2,4-difluorophenyl)hexanoate
CID 56991028
(4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-phenyl-acetic acid
CID 3734998
[2-(4-Fluorophenyl)-2-oxoethyl] 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 4562376
1,2,4-Triazol-1-yl 5-acetylsulfanyl-2-(2,4-difluorophenyl)hexanoate
CID 20093558
1-(2-Fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 43802389
1-(4-Fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 43802390
5-Fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 55170396

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate?
The IUPAC name of (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate (CID 6931161) is (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate.
What is the SMILES notation for (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate?
The canonical SMILES for (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate is Cn1cnnc1S[C@@H](C(=O)[O-])c1ccccc1.
What is the InChIKey of (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate?
The InChIKey is LMYXGRLHGLZUOR-SECBINFHSA-M. The full InChI is InChI=1S/C11H11N3O2S/c1-14-7-12-13-11(14)17-9(10(15)16)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,15,16)/p-1/t9-/m1/s1.
What are the key properties of (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate?
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate has a molecular weight of 248.29 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate is sourced from PubChem (CID 6931161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).