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

C13H15ClN4O2S — CID 663111

IUPACpropan-2-yl 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N
InChIInChI=1S/C13H15ClN4O2S/c1-8(2)20-11(19)7-21-13-17-16-12(18(13)15)9-3-5-10(14)6-4-9/h3-6,8H,7,15H2,1-2H3
InChIKeyGFGWPDKPMZJDGQ-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.36
Rot. Bonds5

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

propan-2-yl 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 663111) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is propan-2-yl 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID663111
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Namepropan-2-yl 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N
InChIInChI=1S/C13H15ClN4O2S/c1-8(2)20-11(19)7-21-13-17-16-12(18(13)15)9-3-5-10(14)6-4-9/h3-6,8H,7,15H2,1-2H3
InChIKeyGFGWPDKPMZJDGQ-UHFFFAOYSA-N
XLogP2.36
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]acetate
CID 1483083
5-(4-Chlorophenyl)-3-[5-hydroxy-4-pyrone-2-yl-methylmercapto]-4-amino-1,2,4-triazole (6j)
CID 118704744
5-(2-Chlorophenyl)-3-[5-hydroxy-4-pyrone-2-yl-methylmercapto]-4-amino-1,2,4-triazole (6k)
CID 118704745
5-(3-Chlorophenyl)-3-(2-methylprop-2-enylthio)-1,2,4-triazole-4-ylamine
CID 663129
3-[[5-(4-Chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4794374
Isopropyl ((4-amino-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-YL)thio)acetate
CID 662232
Isopropyl ((4-amino-5-(2,4-dichlorophenyl)-4H-1,2,4-triazol-3-YL)thio)acetate
CID 663047
2-((4-Amino-5-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 662700
isopropyl {[5-(3-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio}acetate
CID 1264470
ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate
CID 876505
Isopropyl ((4-amino-5-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)acetate
CID 936630
(4-Amino-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid isopropyl ester
CID 937934

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 663111) is propan-2-yl 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CC(C)OC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N.
What is the InChIKey of propan-2-yl 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is GFGWPDKPMZJDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-8(2)20-11(19)7-21-13-17-16-12(18(13)15)9-3-5-10(14)6-4-9/h3-6,8H,7,15H2,1-2H3.
What are the key properties of propan-2-yl 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 326.81 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 663111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).