methyl 2-(3-cyano-1,2,4-triazol-4-yl)acetate

C6H6N4O2 — CID 131154678

IUPACmethyl 2-(3-cyano-1,2,4-triazol-4-yl)acetate
SMILESCOC(=O)Cn1cnnc1C#N
InChIInChI=1S/C6H6N4O2/c1-12-6(11)3-10-4-8-9-5(10)2-7/h4H,3H2,1H3
InChIKeyVSPHXKGLWPHOTP-UHFFFAOYSA-N
MW166.14 g/mol
LogP-0.68
Rot. Bonds2

About methyl 2-(3-cyano-1,2,4-triazol-4-yl)acetate

methyl 2-(3-cyano-1,2,4-triazol-4-yl)acetate (PubChem CID 131154678) has the molecular formula C6H6N4O2 and a molecular weight of 166.14 g/mol. Its IUPAC name is methyl 2-(3-cyano-1,2,4-triazol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-1,2,4-triazol-4-yl)acetate
PubChem CID131154678
Molecular FormulaC6H6N4O2
Molecular Weight166.14 g/mol
Exact Mass166.05
IUPAC Namemethyl 2-(3-cyano-1,2,4-triazol-4-yl)acetate
SMILESCOC(=O)Cn1cnnc1C#N
InChIInChI=1S/C6H6N4O2/c1-12-6(11)3-10-4-8-9-5(10)2-7/h4H,3H2,1H3
InChIKeyVSPHXKGLWPHOTP-UHFFFAOYSA-N
XLogP-0.68
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-cyano-1,2,4-triazol-4-yl)-N-hexylacetamide
CID 47125315
2-(3-cyano-1,2,4-triazol-4-yl)-N-(4-methylsulfanylphenyl)acetamide
CID 47131260
2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065383
N-(3-chloro-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
CID 47120491
4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 9438362
methyl 2-(5-cyanobenzimidazol-1-yl)acetate
CID 10798711
N-[2-(4-chlorophenoxy)ethyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
CID 51264015
2-(3-cyano-1,2,4-triazol-4-yl)-N-(cyclohexylcarbamoyl)acetamide
CID 47120538
ethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 51317379
methyl 2-(4,5-dichloroimidazol-1-yl)acetate
CID 45491733
4-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 8892738
ethane;methyl 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 145426471

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-1,2,4-triazol-4-yl)acetate?
The IUPAC name of methyl 2-(3-cyano-1,2,4-triazol-4-yl)acetate (CID 131154678) is methyl 2-(3-cyano-1,2,4-triazol-4-yl)acetate.
What is the SMILES notation for methyl 2-(3-cyano-1,2,4-triazol-4-yl)acetate?
The canonical SMILES for methyl 2-(3-cyano-1,2,4-triazol-4-yl)acetate is COC(=O)Cn1cnnc1C#N.
What is the InChIKey of methyl 2-(3-cyano-1,2,4-triazol-4-yl)acetate?
The InChIKey is VSPHXKGLWPHOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2/c1-12-6(11)3-10-4-8-9-5(10)2-7/h4H,3H2,1H3.
What are the key properties of methyl 2-(3-cyano-1,2,4-triazol-4-yl)acetate?
methyl 2-(3-cyano-1,2,4-triazol-4-yl)acetate has a molecular weight of 166.14 g/mol, XLogP of -0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-1,2,4-triazol-4-yl)acetate is sourced from PubChem (CID 131154678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).