N-[[4-ethyl-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide

C11H20F3N5O2S — CID 167785768

IUPACN-[[4-ethyl-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide
SMILESCCn1c(CNS(=O)(=O)CC)nnc1N(C)CCC(F)(F)F
InChIInChI=1S/C11H20F3N5O2S/c1-4-19-9(8-15-22(20,21)5-2)16-17-10(19)18(3)7-6-11(12,13)14/h15H,4-8H2,1-3H3
InChIKeyYMQKUBQYIJWMHD-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.13
Rot. Bonds8

About N-[[4-ethyl-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide

N-[[4-ethyl-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide (PubChem CID 167785768) has the molecular formula C11H20F3N5O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is N-[[4-ethyl-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[4-ethyl-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide
PubChem CID167785768
Molecular FormulaC11H20F3N5O2S
Molecular Weight343.38 g/mol
Exact Mass343.13
IUPAC NameN-[[4-ethyl-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide
SMILESCCn1c(CNS(=O)(=O)CC)nnc1N(C)CCC(F)(F)F
InChIInChI=1S/C11H20F3N5O2S/c1-4-19-9(8-15-22(20,21)5-2)16-17-10(19)18(3)7-6-11(12,13)14/h15H,4-8H2,1-3H3
InChIKeyYMQKUBQYIJWMHD-UHFFFAOYSA-N
XLogP1.13
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide?
The IUPAC name of N-[[4-ethyl-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide (CID 167785768) is N-[[4-ethyl-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[4-ethyl-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[4-ethyl-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide is CCn1c(CNS(=O)(=O)CC)nnc1N(C)CCC(F)(F)F.
What is the InChIKey of N-[[4-ethyl-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide?
The InChIKey is YMQKUBQYIJWMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N5O2S/c1-4-19-9(8-15-22(20,21)5-2)16-17-10(19)18(3)7-6-11(12,13)14/h15H,4-8H2,1-3H3.
What are the key properties of N-[[4-ethyl-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide?
N-[[4-ethyl-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide has a molecular weight of 343.38 g/mol, XLogP of 1.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 167785768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).