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

C13H14Cl2N4O2S — CID 663047

IUPACpropan-2-yl 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N
InChIInChI=1S/C13H14Cl2N4O2S/c1-7(2)21-11(20)6-22-13-18-17-12(19(13)16)9-4-3-8(14)5-10(9)15/h3-5,7H,6,16H2,1-2H3
InChIKeyVYHNXMJQNMAKEU-UHFFFAOYSA-N
MW361.25 g/mol
LogP3.01
Rot. Bonds5

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

propan-2-yl 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 663047) has the molecular formula C13H14Cl2N4O2S and a molecular weight of 361.25 g/mol. Its IUPAC name is propan-2-yl 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID663047
Molecular FormulaC13H14Cl2N4O2S
Molecular Weight361.25 g/mol
Exact Mass360.02
IUPAC Namepropan-2-yl 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N
InChIInChI=1S/C13H14Cl2N4O2S/c1-7(2)21-11(20)6-22-13-18-17-12(19(13)16)9-4-3-8(14)5-10(9)15/h3-5,7H,6,16H2,1-2H3
InChIKeyVYHNXMJQNMAKEU-UHFFFAOYSA-N
XLogP3.01
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 663047) is propan-2-yl 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CC(C)OC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N.
What is the InChIKey of propan-2-yl 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is VYHNXMJQNMAKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O2S/c1-7(2)21-11(20)6-22-13-18-17-12(19(13)16)9-4-3-8(14)5-10(9)15/h3-5,7H,6,16H2,1-2H3.
What are the key properties of propan-2-yl 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 361.25 g/mol, XLogP of 3.01, 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-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 663047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).