1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(2-methylsulfonylethyl)-1,2,4-triazole-3-carboxamide

C15H18Cl2N4O3S — CID 86886763

IUPAC1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(2-methylsulfonylethyl)-1,2,4-triazole-3-carboxamide
SMILESCCc1nc(C(=O)N(C)CCS(C)(=O)=O)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C15H18Cl2N4O3S/c1-4-12-18-14(15(22)20(2)8-9-25(3,23)24)19-21(12)13-10(16)6-5-7-11(13)17/h5-7H,4,8-9H2,1-3H3
InChIKeyXTKFEVGYODTWGP-UHFFFAOYSA-N
MW405.31 g/mol
LogP2.25
Rot. Bonds6

About 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(2-methylsulfonylethyl)-1,2,4-triazole-3-carboxamide

1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(2-methylsulfonylethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 86886763) has the molecular formula C15H18Cl2N4O3S and a molecular weight of 405.31 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(2-methylsulfonylethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(2-methylsulfonylethyl)-1,2,4-triazole-3-carboxamide
PubChem CID86886763
Molecular FormulaC15H18Cl2N4O3S
Molecular Weight405.31 g/mol
Exact Mass404.05
IUPAC Name1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(2-methylsulfonylethyl)-1,2,4-triazole-3-carboxamide
SMILESCCc1nc(C(=O)N(C)CCS(C)(=O)=O)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C15H18Cl2N4O3S/c1-4-12-18-14(15(22)20(2)8-9-25(3,23)24)19-21(12)13-10(16)6-5-7-11(13)17/h5-7H,4,8-9H2,1-3H3
InChIKeyXTKFEVGYODTWGP-UHFFFAOYSA-N
XLogP2.25
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(2-methylsulfonylethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(2-methylsulfonylethyl)-1,2,4-triazole-3-carboxamide (CID 86886763) is 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(2-methylsulfonylethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(2-methylsulfonylethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(2-methylsulfonylethyl)-1,2,4-triazole-3-carboxamide is CCc1nc(C(=O)N(C)CCS(C)(=O)=O)nn1-c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(2-methylsulfonylethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is XTKFEVGYODTWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N4O3S/c1-4-12-18-14(15(22)20(2)8-9-25(3,23)24)19-21(12)13-10(16)6-5-7-11(13)17/h5-7H,4,8-9H2,1-3H3.
What are the key properties of 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(2-methylsulfonylethyl)-1,2,4-triazole-3-carboxamide?
1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(2-methylsulfonylethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 405.31 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(2-methylsulfonylethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 86886763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).