(4-propylthiadiazol-5-yl)-(2,3,4-trifluorophenyl)methanol

C12H11F3N2OS — CID 105097071

IUPAC(4-propylthiadiazol-5-yl)-(2,3,4-trifluorophenyl)methanol
SMILESCCCc1nnsc1C(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H11F3N2OS/c1-2-3-8-12(19-17-16-8)11(18)6-4-5-7(13)10(15)9(6)14/h4-5,11,18H,2-3H2,1H3
InChIKeyMRNQGXLYGRKQPN-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.99
Rot. Bonds4

About (4-propylthiadiazol-5-yl)-(2,3,4-trifluorophenyl)methanol

(4-propylthiadiazol-5-yl)-(2,3,4-trifluorophenyl)methanol (PubChem CID 105097071) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is (4-propylthiadiazol-5-yl)-(2,3,4-trifluorophenyl)methanol.

Molecular Properties

Compound Name(4-propylthiadiazol-5-yl)-(2,3,4-trifluorophenyl)methanol
PubChem CID105097071
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name(4-propylthiadiazol-5-yl)-(2,3,4-trifluorophenyl)methanol
SMILESCCCc1nnsc1C(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H11F3N2OS/c1-2-3-8-12(19-17-16-8)11(18)6-4-5-7(13)10(15)9(6)14/h4-5,11,18H,2-3H2,1H3
InChIKeyMRNQGXLYGRKQPN-UHFFFAOYSA-N
XLogP2.99
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3,4-difluorophenyl)-(4-propylthiadiazol-5-yl)methanol
CID 105096391
(4-propylthiadiazol-5-yl)-thiophen-2-ylmethanol
CID 105079979
furan-2-yl-(4-propylthiadiazol-5-yl)methanol
CID 105097375
(3-ethylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanol
CID 115797090
isoquinolin-4-yl-(4-propylthiadiazol-5-yl)methanol
CID 105097636
(2,6-difluoro-3-methylphenyl)-(4-propylthiadiazol-5-yl)methanamine
CID 105175924
(5-fluoro-3-pyridinyl)-(4-propylthiadiazol-5-yl)methanol
CID 105080455
cyclohexen-1-yl-(4-propylthiadiazol-5-yl)methanol
CID 106657927
N-[(2,5-difluorophenyl)-(4-propylthiadiazol-5-yl)methyl]ethanamine
CID 105143839
1-(2,5-difluorophenyl)-N-methyl-1-(4-propylthiadiazol-5-yl)methanamine
CID 105143808
(2-ethylpyrazol-3-yl)-(4-propylthiadiazol-5-yl)methanol
CID 105098198
(3-bromofuran-2-yl)-(4-propylthiadiazol-5-yl)methanol
CID 105099534

Frequently Asked Questions

What is the IUPAC name of (4-propylthiadiazol-5-yl)-(2,3,4-trifluorophenyl)methanol?
The IUPAC name of (4-propylthiadiazol-5-yl)-(2,3,4-trifluorophenyl)methanol (CID 105097071) is (4-propylthiadiazol-5-yl)-(2,3,4-trifluorophenyl)methanol.
What is the SMILES notation for (4-propylthiadiazol-5-yl)-(2,3,4-trifluorophenyl)methanol?
The canonical SMILES for (4-propylthiadiazol-5-yl)-(2,3,4-trifluorophenyl)methanol is CCCc1nnsc1C(O)c1ccc(F)c(F)c1F.
What is the InChIKey of (4-propylthiadiazol-5-yl)-(2,3,4-trifluorophenyl)methanol?
The InChIKey is MRNQGXLYGRKQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c1-2-3-8-12(19-17-16-8)11(18)6-4-5-7(13)10(15)9(6)14/h4-5,11,18H,2-3H2,1H3.
What are the key properties of (4-propylthiadiazol-5-yl)-(2,3,4-trifluorophenyl)methanol?
(4-propylthiadiazol-5-yl)-(2,3,4-trifluorophenyl)methanol has a molecular weight of 288.29 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylthiadiazol-5-yl)-(2,3,4-trifluorophenyl)methanol is sourced from PubChem (CID 105097071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).