1-[[5-[(Z)-2-amino-1-aminosulfanylprop-1-enyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile

C16H13F3N6OS — CID 143654062

IUPAC1-[[5-[(Z)-2-amino-1-aminosulfanylprop-1-enyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
SMILESC/C(N)=C(/SN)c1nnc(Cn2ccc3c(C(F)(F)F)c(C#N)ccc32)o1
InChIInChI=1S/C16H13F3N6OS/c1-8(21)14(27-22)15-24-23-12(26-15)7-25-5-4-10-11(25)3-2-9(6-20)13(10)16(17,18)19/h2-5H,7,21-22H2,1H3/b14-8-
InChIKeyDORAJINKBZATLF-ZSOIEALJSA-N
MW394.38 g/mol
LogP3.22
Rot. Bonds4

About 1-[[5-[(Z)-2-amino-1-aminosulfanylprop-1-enyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile

1-[[5-[(Z)-2-amino-1-aminosulfanylprop-1-enyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile (PubChem CID 143654062) has the molecular formula C16H13F3N6OS and a molecular weight of 394.38 g/mol. Its IUPAC name is 1-[[5-[(Z)-2-amino-1-aminosulfanylprop-1-enyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-[[5-[(Z)-2-amino-1-aminosulfanylprop-1-enyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
PubChem CID143654062
Molecular FormulaC16H13F3N6OS
Molecular Weight394.38 g/mol
Exact Mass394.08
IUPAC Name1-[[5-[(Z)-2-amino-1-aminosulfanylprop-1-enyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
SMILESC/C(N)=C(/SN)c1nnc(Cn2ccc3c(C(F)(F)F)c(C#N)ccc32)o1
InChIInChI=1S/C16H13F3N6OS/c1-8(21)14(27-22)15-24-23-12(26-15)7-25-5-4-10-11(25)3-2-9(6-20)13(10)16(17,18)19/h2-5H,7,21-22H2,1H3/b14-8-
InChIKeyDORAJINKBZATLF-ZSOIEALJSA-N
XLogP3.22
TPSA119.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 24984779
1-[[5-(4-acetylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 24984146
1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 24984303
[5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate
CID 24984620
1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 24984142
4-(trifluoromethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-5-amine
CID 89282313
1-[[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 67404919
1-[(2R)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 126694137
2-[5-cyano-2-propyl-4-(trifluoromethyl)indol-1-yl]-N'-hydroxyethanimidamide
CID 87386950
1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]indole-6-carbonitrile
CID 107917152
4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile
CID 171031260
2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile
CID 86709162

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(Z)-2-amino-1-aminosulfanylprop-1-enyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
The IUPAC name of 1-[[5-[(Z)-2-amino-1-aminosulfanylprop-1-enyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile (CID 143654062) is 1-[[5-[(Z)-2-amino-1-aminosulfanylprop-1-enyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile.
What is the SMILES notation for 1-[[5-[(Z)-2-amino-1-aminosulfanylprop-1-enyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
The canonical SMILES for 1-[[5-[(Z)-2-amino-1-aminosulfanylprop-1-enyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile is C/C(N)=C(/SN)c1nnc(Cn2ccc3c(C(F)(F)F)c(C#N)ccc32)o1.
What is the InChIKey of 1-[[5-[(Z)-2-amino-1-aminosulfanylprop-1-enyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
The InChIKey is DORAJINKBZATLF-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H13F3N6OS/c1-8(21)14(27-22)15-24-23-12(26-15)7-25-5-4-10-11(25)3-2-9(6-20)13(10)16(17,18)19/h2-5H,7,21-22H2,1H3/b14-8-.
What are the key properties of 1-[[5-[(Z)-2-amino-1-aminosulfanylprop-1-enyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
1-[[5-[(Z)-2-amino-1-aminosulfanylprop-1-enyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile has a molecular weight of 394.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(Z)-2-amino-1-aminosulfanylprop-1-enyl]-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile is sourced from PubChem (CID 143654062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).