ethyl 5-(2-chlorophenyl)sulfanyl-3-methyl-1,2-dihydrotriazole-4-carboxylate

C12H14ClN3O2S — CID 139449046

IUPACethyl 5-(2-chlorophenyl)sulfanyl-3-methyl-1,2-dihydrotriazole-4-carboxylate
SMILESCCOC(=O)C1=C(Sc2ccccc2Cl)NNN1C
InChIInChI=1S/C12H14ClN3O2S/c1-3-18-12(17)10-11(14-15-16(10)2)19-9-7-5-4-6-8(9)13/h4-7,14-15H,3H2,1-2H3
InChIKeyVLYBVLUOKYVOFA-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.12
Rot. Bonds4

About ethyl 5-(2-chlorophenyl)sulfanyl-3-methyl-1,2-dihydrotriazole-4-carboxylate

ethyl 5-(2-chlorophenyl)sulfanyl-3-methyl-1,2-dihydrotriazole-4-carboxylate (PubChem CID 139449046) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is ethyl 5-(2-chlorophenyl)sulfanyl-3-methyl-1,2-dihydrotriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-chlorophenyl)sulfanyl-3-methyl-1,2-dihydrotriazole-4-carboxylate
PubChem CID139449046
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Nameethyl 5-(2-chlorophenyl)sulfanyl-3-methyl-1,2-dihydrotriazole-4-carboxylate
SMILESCCOC(=O)C1=C(Sc2ccccc2Cl)NNN1C
InChIInChI=1S/C12H14ClN3O2S/c1-3-18-12(17)10-11(14-15-16(10)2)19-9-7-5-4-6-8(9)13/h4-7,14-15H,3H2,1-2H3
InChIKeyVLYBVLUOKYVOFA-UHFFFAOYSA-N
XLogP2.12
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 2-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate
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ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate
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CID 22994694
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-chlorophenyl)sulfanyl-3-methyl-1,2-dihydrotriazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-chlorophenyl)sulfanyl-3-methyl-1,2-dihydrotriazole-4-carboxylate (CID 139449046) is ethyl 5-(2-chlorophenyl)sulfanyl-3-methyl-1,2-dihydrotriazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-chlorophenyl)sulfanyl-3-methyl-1,2-dihydrotriazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-chlorophenyl)sulfanyl-3-methyl-1,2-dihydrotriazole-4-carboxylate is CCOC(=O)C1=C(Sc2ccccc2Cl)NNN1C.
What is the InChIKey of ethyl 5-(2-chlorophenyl)sulfanyl-3-methyl-1,2-dihydrotriazole-4-carboxylate?
The InChIKey is VLYBVLUOKYVOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-3-18-12(17)10-11(14-15-16(10)2)19-9-7-5-4-6-8(9)13/h4-7,14-15H,3H2,1-2H3.
What are the key properties of ethyl 5-(2-chlorophenyl)sulfanyl-3-methyl-1,2-dihydrotriazole-4-carboxylate?
ethyl 5-(2-chlorophenyl)sulfanyl-3-methyl-1,2-dihydrotriazole-4-carboxylate has a molecular weight of 299.78 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chlorophenyl)sulfanyl-3-methyl-1,2-dihydrotriazole-4-carboxylate is sourced from PubChem (CID 139449046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).