amino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol

C10H7F4N3OS — CID 161410790

IUPACamino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol
SMILESNC(S)c1ccc(-c2noc(C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C10H7F4N3OS/c11-6-3-4(7(15)19)1-2-5(6)8-16-9(18-17-8)10(12,13)14/h1-3,7,19H,15H2
InChIKeyVVLAVPAPZQCASQ-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.78
Rot. Bonds2

About amino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol

amino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol (PubChem CID 161410790) has the molecular formula C10H7F4N3OS and a molecular weight of 293.25 g/mol. Its IUPAC name is amino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol.

Molecular Properties

Compound Nameamino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol
PubChem CID161410790
Molecular FormulaC10H7F4N3OS
Molecular Weight293.25 g/mol
Exact Mass293.02
IUPAC Nameamino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol
SMILESNC(S)c1ccc(-c2noc(C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C10H7F4N3OS/c11-6-3-4(7(15)19)1-2-5(6)8-16-9(18-17-8)10(12,13)14/h1-3,7,19H,15H2
InChIKeyVVLAVPAPZQCASQ-UHFFFAOYSA-N
XLogP2.78
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate
CID 145340161
N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]methanamine
CID 146521207
3-fluoro-N-phenyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139464968
N-(1-bicyclo[1.1.1]pentanyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 146268611
N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N,2-dimethoxypropanamide
CID 135283747
N-(2-cyano-3-methylbutan-2-yl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139464893
1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,2,4-triazin-3-yl)ethanone
CID 161131099
1-[(3S)-3-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]ethanone
CID 146461572
2,2-difluoro-N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 137366519
2-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 137352705
2-(2-chloroethoxy)ethyl 1-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-oxopyrrolidine-2-carboxylate
CID 138749162
3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045

Frequently Asked Questions

What is the IUPAC name of amino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol?
The IUPAC name of amino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol (CID 161410790) is amino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol.
What is the SMILES notation for amino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol?
The canonical SMILES for amino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol is NC(S)c1ccc(-c2noc(C(F)(F)F)n2)c(F)c1.
What is the InChIKey of amino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol?
The InChIKey is VVLAVPAPZQCASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N3OS/c11-6-3-4(7(15)19)1-2-5(6)8-16-9(18-17-8)10(12,13)14/h1-3,7,19H,15H2.
What are the key properties of amino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol?
amino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol has a molecular weight of 293.25 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanethiol is sourced from PubChem (CID 161410790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).