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

C10H11N3O2S2 — CID 6468009

IUPACmethyl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cccs2)n1C
InChIInChI=1S/C10H11N3O2S2/c1-13-9(7-4-3-5-16-7)11-12-10(13)17-6-8(14)15-2/h3-5H,6H2,1-2H3
InChIKeyPITOVAJJEUUPPU-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.81
Rot. Bonds4

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

methyl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 6468009) has the molecular formula C10H11N3O2S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is methyl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID6468009
Molecular FormulaC10H11N3O2S2
Molecular Weight269.35 g/mol
Exact Mass269.03
IUPAC Namemethyl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cccs2)n1C
InChIInChI=1S/C10H11N3O2S2/c1-13-9(7-4-3-5-16-7)11-12-10(13)17-6-8(14)15-2/h3-5H,6H2,1-2H3
InChIKeyPITOVAJJEUUPPU-UHFFFAOYSA-N
XLogP1.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-(2-thienyl)-
CID 611089
ethyl 2-(3-(thiophen-2-yl)-7H-(1,2,4)triazolo(3,4-b)(1,3,4)thiadiazin-6-yl)acetate
CID 700965
3-(5-bromo-2-thienyl)-4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 2819882
4H-1,2,4-Triazole, 4-methyl-3-(methylsulfinyl)-5-(2-thienyl)-
CID 3088001
4H-1,2,4-Triazole, 4-methyl-3-(methylsulfonyl)-5-(2-thienyl)-
CID 3088003
[4-(3-Methoxy-propyl)-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid cyclohexyl ester
CID 644522
2-(4-Butyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 645128
3,3-dimethyl-1-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one
CID 662570
(4-Allyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 699981
N,N-dicyclohexyl-2-{[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1313460
1-[2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 2633806
2-(4-Methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 860474

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 6468009) is methyl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is COC(=O)CSc1nnc(-c2cccs2)n1C.
What is the InChIKey of methyl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is PITOVAJJEUUPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S2/c1-13-9(7-4-3-5-16-7)11-12-10(13)17-6-8(14)15-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
methyl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 269.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 6468009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).