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

C10H17N3O2S — CID 19716000

IUPACethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCCn1c(C)nnc1SCC(=O)OCC
InChIInChI=1S/C10H17N3O2S/c1-4-6-13-8(3)11-12-10(13)16-7-9(14)15-5-2/h4-7H2,1-3H3
InChIKeyJJLYWMCHZJVCBD-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.65
Rot. Bonds6

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

ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 19716000) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID19716000
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Nameethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCCn1c(C)nnc1SCC(=O)OCC
InChIInChI=1S/C10H17N3O2S/c1-4-6-13-8(3)11-12-10(13)16-7-9(14)15-5-2/h4-7H2,1-3H3
InChIKeyJJLYWMCHZJVCBD-UHFFFAOYSA-N
XLogP1.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 646397
2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074632
2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075420
methyl 4,5-dimethyl-2-[[2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17371752
butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78764261
ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 19716650
3-methyl-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole
CID 75434071
ethyl 2-[[5-(4-chlorophenyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 818299
2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19716003
ethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 126092601
methyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 65294608
2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 65294799

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 19716000) is ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCCn1c(C)nnc1SCC(=O)OCC.
What is the InChIKey of ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is JJLYWMCHZJVCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-4-6-13-8(3)11-12-10(13)16-7-9(14)15-5-2/h4-7H2,1-3H3.
What are the key properties of ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 243.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 19716000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).