2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide

C21H27F2N5O2S — CID 42972842

IUPAC2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide
SMILESCC(Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C21H27F2N5O2S/c1-11(17-10-13-3-4-15(17)9-13)25-19(29)12(2)31-21-27-26-18(28(21)24)14-5-7-16(8-6-14)30-20(22)23/h5-8,11-13,15,17,20H,3-4,9-10,24H2,1-2H3,(H,25,29)
InChIKeyXTHMFVFAXVTZBG-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.68
Rot. Bonds8

About 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide

2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide (PubChem CID 42972842) has the molecular formula C21H27F2N5O2S and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide.

Molecular Properties

Compound Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide
PubChem CID42972842
Molecular FormulaC21H27F2N5O2S
Molecular Weight451.54 g/mol
Exact Mass451.19
IUPAC Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide
SMILESCC(Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C21H27F2N5O2S/c1-11(17-10-13-3-4-15(17)9-13)25-19(29)12(2)31-21-27-26-18(28(21)24)14-5-7-16(8-6-14)30-20(22)23/h5-8,11-13,15,17,20H,3-4,9-10,24H2,1-2H3,(H,25,29)
InChIKeyXTHMFVFAXVTZBG-UHFFFAOYSA-N
XLogP3.68
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide?
The IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide (CID 42972842) is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide.
What is the SMILES notation for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide?
The canonical SMILES for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide is CC(Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)NC(C)C1CC2CCC1C2.
What is the InChIKey of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide?
The InChIKey is XTHMFVFAXVTZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O2S/c1-11(17-10-13-3-4-15(17)9-13)25-19(29)12(2)31-21-27-26-18(28(21)24)14-5-7-16(8-6-14)30-20(22)23/h5-8,11-13,15,17,20H,3-4,9-10,24H2,1-2H3,(H,25,29).
What are the key properties of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide?
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide has a molecular weight of 451.54 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide is sourced from PubChem (CID 42972842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).