N-[2-cyano-5-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide

C14H14F3N5O3S — CID 22597317

IUPACN-[2-cyano-5-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide
SMILESCCn1c(C(F)F)nn(-c2cc(NS(=O)(=O)CC)c(C#N)cc2F)c1=O
InChIInChI=1S/C14H14F3N5O3S/c1-3-21-13(12(16)17)19-22(14(21)23)11-6-10(20-26(24,25)4-2)8(7-18)5-9(11)15/h5-6,12,20H,3-4H2,1-2H3
InChIKeyQBTANMWEEHAFQB-UHFFFAOYSA-N
MW389.36 g/mol
LogP1.76
Rot. Bonds6

About N-[2-cyano-5-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide

N-[2-cyano-5-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide (PubChem CID 22597317) has the molecular formula C14H14F3N5O3S and a molecular weight of 389.36 g/mol. Its IUPAC name is N-[2-cyano-5-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-5-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide
PubChem CID22597317
Molecular FormulaC14H14F3N5O3S
Molecular Weight389.36 g/mol
Exact Mass389.08
IUPAC NameN-[2-cyano-5-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide
SMILESCCn1c(C(F)F)nn(-c2cc(NS(=O)(=O)CC)c(C#N)cc2F)c1=O
InChIInChI=1S/C14H14F3N5O3S/c1-3-21-13(12(16)17)19-22(14(21)23)11-6-10(20-26(24,25)4-2)8(7-18)5-9(11)15/h5-6,12,20H,3-4H2,1-2H3
InChIKeyQBTANMWEEHAFQB-UHFFFAOYSA-N
XLogP1.76
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-5-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
The IUPAC name of N-[2-cyano-5-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide (CID 22597317) is N-[2-cyano-5-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-cyano-5-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
The canonical SMILES for N-[2-cyano-5-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide is CCn1c(C(F)F)nn(-c2cc(NS(=O)(=O)CC)c(C#N)cc2F)c1=O.
What is the InChIKey of N-[2-cyano-5-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
The InChIKey is QBTANMWEEHAFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O3S/c1-3-21-13(12(16)17)19-22(14(21)23)11-6-10(20-26(24,25)4-2)8(7-18)5-9(11)15/h5-6,12,20H,3-4H2,1-2H3.
What are the key properties of N-[2-cyano-5-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
N-[2-cyano-5-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide has a molecular weight of 389.36 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-5-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide is sourced from PubChem (CID 22597317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).