N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline

C13H12F3N3OS — CID 75425397

IUPACN-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
SMILESFC(F)(F)Sc1ccc(NCc2nnc(C3CC3)o2)cc1
InChIInChI=1S/C13H12F3N3OS/c14-13(15,16)21-10-5-3-9(4-6-10)17-7-11-18-19-12(20-11)8-1-2-8/h3-6,8,17H,1-2,7H2
InChIKeyDBPPRPSSNNFMLO-UHFFFAOYSA-N
MW315.32 g/mol
LogP4.17
Rot. Bonds5

About N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline

N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline (PubChem CID 75425397) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
PubChem CID75425397
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC NameN-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
SMILESFC(F)(F)Sc1ccc(NCc2nnc(C3CC3)o2)cc1
InChIInChI=1S/C13H12F3N3OS/c14-13(15,16)21-10-5-3-9(4-6-10)17-7-11-18-19-12(20-11)8-1-2-8/h3-6,8,17H,1-2,7H2
InChIKeyDBPPRPSSNNFMLO-UHFFFAOYSA-N
XLogP4.17
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline
CID 84586997
N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
CID 84589097
N-[(5-phenylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 49767585
2,5-difluoro-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 71850884
2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 8385325
2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 8386578
2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 8386896
2-[[2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 8387449
(2S)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
CID 8395368
(2R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
CID 8395369
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 71972886
N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline
CID 75371076

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline (CID 75425397) is N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline is FC(F)(F)Sc1ccc(NCc2nnc(C3CC3)o2)cc1.
What is the InChIKey of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is DBPPRPSSNNFMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c14-13(15,16)21-10-5-3-9(4-6-10)17-7-11-18-19-12(20-11)8-1-2-8/h3-6,8,17H,1-2,7H2.
What are the key properties of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 315.32 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 75425397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).