ethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate

C11H12N4O2S — CID 13380693

IUPACethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate
SMILESCCOC(=O)Cn1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C11H12N4O2S/c1-2-17-9(16)7-15-10(13-14-11(15)18)8-5-3-4-6-12-8/h3-6H,2,7H2,1H3,(H,14,18)
InChIKeyYESVKCPFQQDWOO-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.57
Rot. Bonds4

About ethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate

ethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate (PubChem CID 13380693) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is ethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate
PubChem CID13380693
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Nameethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate
SMILESCCOC(=O)Cn1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C11H12N4O2S/c1-2-17-9(16)7-15-10(13-14-11(15)18)8-5-3-4-6-12-8/h3-6H,2,7H2,1H3,(H,14,18)
InChIKeyYESVKCPFQQDWOO-UHFFFAOYSA-N
XLogP1.57
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide
CID 106235797
N,2,2-trimethyl-3-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 106276432
4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 17311024
4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 55097339
ethyl 2-(3-pyridin-2-ylpyrazol-1-yl)acetate
CID 11729213
4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 62989249
4-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 63002641
4-[(1-methylcyclopentyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 63829959
3-pyridin-2-yl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 79234048
ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114
4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile
CID 62268774
methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
CID 47348285

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate?
The IUPAC name of ethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate (CID 13380693) is ethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate is CCOC(=O)Cn1c(-c2ccccn2)n[nH]c1=S.
What is the InChIKey of ethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate?
The InChIKey is YESVKCPFQQDWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-2-17-9(16)7-15-10(13-14-11(15)18)8-5-3-4-6-12-8/h3-6H,2,7H2,1H3,(H,14,18).
What are the key properties of ethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate?
ethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate has a molecular weight of 264.31 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate is sourced from PubChem (CID 13380693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).