[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-(1-methylpyrazol-4-yl)methanethiol

C14H11ClF2N4OS — CID 175364924

IUPAC[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-(1-methylpyrazol-4-yl)methanethiol
SMILESCn1cc(C(S)c2cccc(-c3noc(C(F)(F)Cl)n3)c2)cn1
InChIInChI=1S/C14H11ClF2N4OS/c1-21-7-10(6-18-21)11(23)8-3-2-4-9(5-8)12-19-13(22-20-12)14(15,16)17/h2-7,11,23H,1H3
InChIKeyNVKIABNDBJGUDJ-UHFFFAOYSA-N
MW356.79 g/mol
LogP3.78
Rot. Bonds4

About [3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-(1-methylpyrazol-4-yl)methanethiol

[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-(1-methylpyrazol-4-yl)methanethiol (PubChem CID 175364924) has the molecular formula C14H11ClF2N4OS and a molecular weight of 356.79 g/mol. Its IUPAC name is [3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-(1-methylpyrazol-4-yl)methanethiol.

Molecular Properties

Compound Name[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-(1-methylpyrazol-4-yl)methanethiol
PubChem CID175364924
Molecular FormulaC14H11ClF2N4OS
Molecular Weight356.79 g/mol
Exact Mass356.03
IUPAC Name[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-(1-methylpyrazol-4-yl)methanethiol
SMILESCn1cc(C(S)c2cccc(-c3noc(C(F)(F)Cl)n3)c2)cn1
InChIInChI=1S/C14H11ClF2N4OS/c1-21-7-10(6-18-21)11(23)8-3-2-4-9(5-8)12-19-13(22-20-12)14(15,16)17/h2-7,11,23H,1H3
InChIKeyNVKIABNDBJGUDJ-UHFFFAOYSA-N
XLogP3.78
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-(1-methylpyrazol-4-yl)methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole
CID 175189888
[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 115288859
[2-fluoro-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(1-methylpyrazol-4-yl)methanol
CID 175183546
5-[chloro(difluoro)methyl]-3-[3-(2-chloro-4-fluorophenoxy)phenyl]-1,2,4-oxadiazole
CID 175183113
3-(3-fluorophenyl)-5-(trichloromethyl)-1,2,4-oxadiazole
CID 59651736
2-[3-[3-[(1R)-1-aminoethyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;hydrochloride
CID 70496410
(R)-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832490
(S)-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832487
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]-1-(1-methylpyrazol-4-yl)ethanol
CID 133323581
3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045
5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(6-chloro-2-pyridinyl)ethyl]pyrimidin-2-amine
CID 155744159
2-chloro-N-[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-(trifluoromethyl)aniline
CID 175179342

Frequently Asked Questions

What is the IUPAC name of [3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-(1-methylpyrazol-4-yl)methanethiol?
The IUPAC name of [3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-(1-methylpyrazol-4-yl)methanethiol (CID 175364924) is [3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-(1-methylpyrazol-4-yl)methanethiol.
What is the SMILES notation for [3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-(1-methylpyrazol-4-yl)methanethiol?
The canonical SMILES for [3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-(1-methylpyrazol-4-yl)methanethiol is Cn1cc(C(S)c2cccc(-c3noc(C(F)(F)Cl)n3)c2)cn1.
What is the InChIKey of [3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-(1-methylpyrazol-4-yl)methanethiol?
The InChIKey is NVKIABNDBJGUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N4OS/c1-21-7-10(6-18-21)11(23)8-3-2-4-9(5-8)12-19-13(22-20-12)14(15,16)17/h2-7,11,23H,1H3.
What are the key properties of [3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-(1-methylpyrazol-4-yl)methanethiol?
[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-(1-methylpyrazol-4-yl)methanethiol has a molecular weight of 356.79 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-(1-methylpyrazol-4-yl)methanethiol is sourced from PubChem (CID 175364924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).