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

C7H12N4O2S — CID 646397

IUPACethyl 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(C)n1N
InChIInChI=1S/C7H12N4O2S/c1-3-13-6(12)4-14-7-10-9-5(2)11(7)8/h3-4,8H2,1-2H3
InChIKeyUUGSBYYGJNTCHO-UHFFFAOYSA-N
MW216.27 g/mol
LogP-0.04
Rot. Bonds4

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

ethyl 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 646397) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is ethyl 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID646397
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Nameethyl 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(C)n1N
InChIInChI=1S/C7H12N4O2S/c1-3-13-6(12)4-14-7-10-9-5(2)11(7)8/h3-4,8H2,1-2H3
InChIKeyUUGSBYYGJNTCHO-UHFFFAOYSA-N
XLogP-0.04
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 19716000
3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-amine
CID 951766
ethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 126092601
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 9273096
ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 7845151
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate
CID 5047064
ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 19716650
ethyl 2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 865787
ethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135547374
N'-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 7845119
4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 126176124
ethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate
CID 135732057

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 646397) is ethyl 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(C)n1N.
What is the InChIKey of ethyl 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is UUGSBYYGJNTCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-3-13-6(12)4-14-7-10-9-5(2)11(7)8/h3-4,8H2,1-2H3.
What are the key properties of ethyl 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 216.27 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 646397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).