methyl 1-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1,2,4-triazole-3-carboxylate

C12H11Cl2N3O3S — CID 95767189

IUPACmethyl 1-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC[S@](=O)c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C12H11Cl2N3O3S/c1-20-12(18)11-15-7-17(16-11)4-5-21(19)10-6-8(13)2-3-9(10)14/h2-3,6-7H,4-5H2,1H3/t21-/m0/s1
InChIKeyZKUSGDJSZDSQAZ-NRFANRHFSA-N
MW348.21 g/mol
LogP2.18
Rot. Bonds5

About methyl 1-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1,2,4-triazole-3-carboxylate

methyl 1-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1,2,4-triazole-3-carboxylate (PubChem CID 95767189) has the molecular formula C12H11Cl2N3O3S and a molecular weight of 348.21 g/mol. Its IUPAC name is methyl 1-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1,2,4-triazole-3-carboxylate
PubChem CID95767189
Molecular FormulaC12H11Cl2N3O3S
Molecular Weight348.21 g/mol
Exact Mass346.99
IUPAC Namemethyl 1-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC[S@](=O)c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C12H11Cl2N3O3S/c1-20-12(18)11-15-7-17(16-11)4-5-21(19)10-6-8(13)2-3-9(10)14/h2-3,6-7H,4-5H2,1H3/t21-/m0/s1
InChIKeyZKUSGDJSZDSQAZ-NRFANRHFSA-N
XLogP2.18
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1,2,4-triazole-3-carboxylate (CID 95767189) is methyl 1-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CC[S@](=O)c2cc(Cl)ccc2Cl)n1.
What is the InChIKey of methyl 1-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is ZKUSGDJSZDSQAZ-NRFANRHFSA-N. The full InChI is InChI=1S/C12H11Cl2N3O3S/c1-20-12(18)11-15-7-17(16-11)4-5-21(19)10-6-8(13)2-3-9(10)14/h2-3,6-7H,4-5H2,1H3/t21-/m0/s1.
What are the key properties of methyl 1-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 348.21 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 95767189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).