N-[[4-ethyl-5-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline

C20H18F3N5OS — CID 62705840

IUPACN-[[4-ethyl-5-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
SMILESCCn1c(CNc2ccccc2)nnc1SCc1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C20H18F3N5OS/c1-2-28-17(11-24-14-6-4-3-5-7-14)26-27-19(28)30-12-18-25-15-10-13(20(21,22)23)8-9-16(15)29-18/h3-10,24H,2,11-12H2,1H3
InChIKeyFGPOSMGIWJYVKX-UHFFFAOYSA-N
MW433.46 g/mol
LogP5.36
Rot. Bonds7

About N-[[4-ethyl-5-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline

N-[[4-ethyl-5-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 62705840) has the molecular formula C20H18F3N5OS and a molecular weight of 433.46 g/mol. Its IUPAC name is N-[[4-ethyl-5-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[4-ethyl-5-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID62705840
Molecular FormulaC20H18F3N5OS
Molecular Weight433.46 g/mol
Exact Mass433.12
IUPAC NameN-[[4-ethyl-5-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
SMILESCCn1c(CNc2ccccc2)nnc1SCc1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C20H18F3N5OS/c1-2-28-17(11-24-14-6-4-3-5-7-14)26-27-19(28)30-12-18-25-15-10-13(20(21,22)23)8-9-16(15)29-18/h3-10,24H,2,11-12H2,1H3
InChIKeyFGPOSMGIWJYVKX-UHFFFAOYSA-N
XLogP5.36
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of N-[[4-ethyl-5-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline (CID 62705840) is N-[[4-ethyl-5-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for N-[[4-ethyl-5-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for N-[[4-ethyl-5-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline is CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of N-[[4-ethyl-5-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is FGPOSMGIWJYVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5OS/c1-2-28-17(11-24-14-6-4-3-5-7-14)26-27-19(28)30-12-18-25-15-10-13(20(21,22)23)8-9-16(15)29-18/h3-10,24H,2,11-12H2,1H3.
What are the key properties of N-[[4-ethyl-5-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
N-[[4-ethyl-5-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 433.46 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 62705840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).