[3-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine

C12H12FN5S — CID 94285862

IUPAC[3-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine
SMILESNCc1nn2c(CCc3ccccc3F)nnc2s1
InChIInChI=1S/C12H12FN5S/c13-9-4-2-1-3-8(9)5-6-10-15-16-12-18(10)17-11(7-14)19-12/h1-4H,5-7,14H2
InChIKeyCXSKLAHGWNLSHG-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.57
Rot. Bonds4

About [3-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine

[3-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine (PubChem CID 94285862) has the molecular formula C12H12FN5S and a molecular weight of 277.33 g/mol. Its IUPAC name is [3-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine.

Molecular Properties

Compound Name[3-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine
PubChem CID94285862
Molecular FormulaC12H12FN5S
Molecular Weight277.33 g/mol
Exact Mass277.08
IUPAC Name[3-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine
SMILESNCc1nn2c(CCc3ccccc3F)nnc2s1
InChIInChI=1S/C12H12FN5S/c13-9-4-2-1-3-8(9)5-6-10-15-16-12-18(10)17-11(7-14)19-12/h1-4H,5-7,14H2
InChIKeyCXSKLAHGWNLSHG-UHFFFAOYSA-N
XLogP1.57
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine
CID 28812237
2-[2-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)ethyl]aniline
CID 82484121
3-[(2-fluorophenyl)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11841773
3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850646
6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850641
[4-[2-(2-fluorophenyl)ethyl]-1,2,4-triazol-3-yl]methanamine
CID 82472571
(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanamine
CID 28812162
2-[3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
CID 28912017
3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850645
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-[(2-fluorophenyl)methyl]propanamide
CID 110385833
3-benzyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850593
6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56869406

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine?
The IUPAC name of [3-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine (CID 94285862) is [3-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine.
What is the SMILES notation for [3-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine?
The canonical SMILES for [3-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine is NCc1nn2c(CCc3ccccc3F)nnc2s1.
What is the InChIKey of [3-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine?
The InChIKey is CXSKLAHGWNLSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5S/c13-9-4-2-1-3-8(9)5-6-10-15-16-12-18(10)17-11(7-14)19-12/h1-4H,5-7,14H2.
What are the key properties of [3-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine?
[3-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine has a molecular weight of 277.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine is sourced from PubChem (CID 94285862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).