ethyl 2-[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate

C11H14N6O3S2 — CID 2171439

IUPACethyl 2-[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)CSc2nncn2C)s1
InChIInChI=1S/C11H14N6O3S2/c1-3-20-9(19)4-8-14-15-10(22-8)13-7(18)5-21-11-16-12-6-17(11)2/h6H,3-5H2,1-2H3,(H,13,15,18)
InChIKeyXVGJIIGBTWLPIG-UHFFFAOYSA-N
MW342.41 g/mol
LogP0.50
Rot. Bonds7

About ethyl 2-[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate

ethyl 2-[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 2171439) has the molecular formula C11H14N6O3S2 and a molecular weight of 342.41 g/mol. Its IUPAC name is ethyl 2-[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
PubChem CID2171439
Molecular FormulaC11H14N6O3S2
Molecular Weight342.41 g/mol
Exact Mass342.06
IUPAC Nameethyl 2-[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)CSc2nncn2C)s1
InChIInChI=1S/C11H14N6O3S2/c1-3-20-9(19)4-8-14-15-10(22-8)13-7(18)5-21-11-16-12-6-17(11)2/h6H,3-5H2,1-2H3,(H,13,15,18)
InChIKeyXVGJIIGBTWLPIG-UHFFFAOYSA-N
XLogP0.50
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate with MolForge

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Related Compounds

[5-[2-(4-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)butyrylamino]-[1,3,4]thiadiazol-2-yl]acetic acid, ethyl ester
CID 4681808
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 4106605
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3540339
N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 582165
2-[(4-Methyl-4H-1,2,4-triazol-3-YL)sulfanyl]-N~1~-(5-propyl-1,3,4-thiadiazol-2-YL)acetamide
CID 712472
N-(5-Methyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 580190
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1250957
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3150652
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4071521
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 4175786
(2S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 699815
(2R)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 699818

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate (CID 2171439) is ethyl 2-[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(NC(=O)CSc2nncn2C)s1.
What is the InChIKey of ethyl 2-[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
The InChIKey is XVGJIIGBTWLPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3S2/c1-3-20-9(19)4-8-14-15-10(22-8)13-7(18)5-21-11-16-12-6-17(11)2/h6H,3-5H2,1-2H3,(H,13,15,18).
What are the key properties of ethyl 2-[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
ethyl 2-[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 342.41 g/mol, XLogP of 0.50, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 2171439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).