1-(3,4-dichlorophenyl)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]methanesulfonamide

C19H19Cl2FN4O3S — CID 58499766

IUPAC1-(3,4-dichlorophenyl)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]methanesulfonamide
SMILESCCn1c(Oc2ccc(F)cc2)nnc1[C@@H](C)NS(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H19Cl2FN4O3S/c1-3-26-18(23-24-19(26)29-15-7-5-14(22)6-8-15)12(2)25-30(27,28)11-13-4-9-16(20)17(21)10-13/h4-10,12,25H,3,11H2,1-2H3/t12-/m1/s1
InChIKeySKJFJPTZGVNXNY-GFCCVEGCSA-N
MW473.36 g/mol
LogP4.72
Rot. Bonds8

About 1-(3,4-dichlorophenyl)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]methanesulfonamide

1-(3,4-dichlorophenyl)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]methanesulfonamide (PubChem CID 58499766) has the molecular formula C19H19Cl2FN4O3S and a molecular weight of 473.36 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]methanesulfonamide
PubChem CID58499766
Molecular FormulaC19H19Cl2FN4O3S
Molecular Weight473.36 g/mol
Exact Mass472.05
IUPAC Name1-(3,4-dichlorophenyl)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]methanesulfonamide
SMILESCCn1c(Oc2ccc(F)cc2)nnc1[C@@H](C)NS(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H19Cl2FN4O3S/c1-3-26-18(23-24-19(26)29-15-7-5-14(22)6-8-15)12(2)25-30(27,28)11-13-4-9-16(20)17(21)10-13/h4-10,12,25H,3,11H2,1-2H3/t12-/m1/s1
InChIKeySKJFJPTZGVNXNY-GFCCVEGCSA-N
XLogP4.72
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]methanesulfonamide?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]methanesulfonamide (CID 58499766) is 1-(3,4-dichlorophenyl)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]methanesulfonamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]methanesulfonamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]methanesulfonamide is CCn1c(Oc2ccc(F)cc2)nnc1[C@@H](C)NS(=O)(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]methanesulfonamide?
The InChIKey is SKJFJPTZGVNXNY-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19Cl2FN4O3S/c1-3-26-18(23-24-19(26)29-15-7-5-14(22)6-8-15)12(2)25-30(27,28)11-13-4-9-16(20)17(21)10-13/h4-10,12,25H,3,11H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-(3,4-dichlorophenyl)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]methanesulfonamide?
1-(3,4-dichlorophenyl)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]methanesulfonamide has a molecular weight of 473.36 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 58499766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).