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

C11H23N3O2S — CID 145426471

IUPACethane;methyl 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC.CC.CCn1cnnc1SCC(=O)OC
InChIInChI=1S/C7H11N3O2S.2C2H6/c1-3-10-5-8-9-7(10)13-4-6(11)12-2;2*1-2/h5H,3-4H2,1-2H3;2*1-2H3
InChIKeyFHIRQSVRDSUVFX-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.62
Rot. Bonds4

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

ethane;methyl 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 145426471) has the molecular formula C11H23N3O2S and a molecular weight of 261.39 g/mol. Its IUPAC name is ethane;methyl 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID145426471
Molecular FormulaC11H23N3O2S
Molecular Weight261.39 g/mol
Exact Mass261.15
IUPAC Nameethane;methyl 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC.CC.CCn1cnnc1SCC(=O)OC
InChIInChI=1S/C7H11N3O2S.2C2H6/c1-3-10-5-8-9-7(10)13-4-6(11)12-2;2*1-2/h5H,3-4H2,1-2H3;2*1-2H3
InChIKeyFHIRQSVRDSUVFX-UHFFFAOYSA-N
XLogP2.62
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065383
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate
CID 5047064
N-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 9379491
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 8987618
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 8987962
N-(3,4-diethoxyphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8988171
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 8987730
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 8987652
4-ethyl-3-methylsulfanyl-1,2,4-triazole
CID 39969095
1-[4-(4-bromophenyl)phenyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18203578
2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065460
ethyl 2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8987861

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethane;methyl 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 145426471) is ethane;methyl 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethane;methyl 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethane;methyl 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CC.CC.CCn1cnnc1SCC(=O)OC.
What is the InChIKey of ethane;methyl 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is FHIRQSVRDSUVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S.2C2H6/c1-3-10-5-8-9-7(10)13-4-6(11)12-2;2*1-2/h5H,3-4H2,1-2H3;2*1-2H3.
What are the key properties of ethane;methyl 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethane;methyl 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 261.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 145426471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).