ethyl 5-(3,4-dichlorophenyl)sulfanyl-2H-triazole-4-carboxylate

C11H9Cl2N3O2S — CID 149339072

IUPACethyl 5-(3,4-dichlorophenyl)sulfanyl-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl2N3O2S/c1-2-18-11(17)9-10(15-16-14-9)19-6-3-4-7(12)8(13)5-6/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeyYDUZELKLIBSILM-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.44
Rot. Bonds4

About ethyl 5-(3,4-dichlorophenyl)sulfanyl-2H-triazole-4-carboxylate

ethyl 5-(3,4-dichlorophenyl)sulfanyl-2H-triazole-4-carboxylate (PubChem CID 149339072) has the molecular formula C11H9Cl2N3O2S and a molecular weight of 318.19 g/mol. Its IUPAC name is ethyl 5-(3,4-dichlorophenyl)sulfanyl-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-dichlorophenyl)sulfanyl-2H-triazole-4-carboxylate
PubChem CID149339072
Molecular FormulaC11H9Cl2N3O2S
Molecular Weight318.19 g/mol
Exact Mass316.98
IUPAC Nameethyl 5-(3,4-dichlorophenyl)sulfanyl-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl2N3O2S/c1-2-18-11(17)9-10(15-16-14-9)19-6-3-4-7(12)8(13)5-6/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeyYDUZELKLIBSILM-UHFFFAOYSA-N
XLogP3.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-chloro-2H-triazole-4-carboxylate
CID 6405202
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CID 153065522
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
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ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate
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ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate
CID 169399485
2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid
CID 169400270
ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate
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ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate
CID 18358857

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dichlorophenyl)sulfanyl-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(3,4-dichlorophenyl)sulfanyl-2H-triazole-4-carboxylate (CID 149339072) is ethyl 5-(3,4-dichlorophenyl)sulfanyl-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-dichlorophenyl)sulfanyl-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3,4-dichlorophenyl)sulfanyl-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1Sc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 5-(3,4-dichlorophenyl)sulfanyl-2H-triazole-4-carboxylate?
The InChIKey is YDUZELKLIBSILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2S/c1-2-18-11(17)9-10(15-16-14-9)19-6-3-4-7(12)8(13)5-6/h3-5H,2H2,1H3,(H,14,15,16).
What are the key properties of ethyl 5-(3,4-dichlorophenyl)sulfanyl-2H-triazole-4-carboxylate?
ethyl 5-(3,4-dichlorophenyl)sulfanyl-2H-triazole-4-carboxylate has a molecular weight of 318.19 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-dichlorophenyl)sulfanyl-2H-triazole-4-carboxylate is sourced from PubChem (CID 149339072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).