1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide

C12H11FN4OS — CID 66360322

IUPAC1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(CC2Cc3cc(F)ccc3O2)n1
InChIInChI=1S/C12H11FN4OS/c13-8-1-2-10-7(3-8)4-9(18-10)5-17-6-15-12(16-17)11(14)19/h1-3,6,9H,4-5H2,(H2,14,19)
InChIKeyTYKPVBOIWLBICQ-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.06
Rot. Bonds3

About 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide

1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide (PubChem CID 66360322) has the molecular formula C12H11FN4OS and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide
PubChem CID66360322
Molecular FormulaC12H11FN4OS
Molecular Weight278.31 g/mol
Exact Mass278.06
IUPAC Name1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(CC2Cc3cc(F)ccc3O2)n1
InChIInChI=1S/C12H11FN4OS/c13-8-1-2-10-7(3-8)4-9(18-10)5-17-6-15-12(16-17)11(14)19/h1-3,6,9H,4-5H2,(H2,14,19)
InChIKeyTYKPVBOIWLBICQ-UHFFFAOYSA-N
XLogP1.06
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole
CID 66360503
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole
CID 66360136
[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 92670115
4-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole
CID 81449951
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide
CID 66364311
4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole
CID 106720840
2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentan-1-ol
CID 66360881
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylazetidin-3-ol
CID 66361467
5-(aminomethyl)-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-oxazolidin-2-one
CID 112594323
5,6-dichloro-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrimidin-4-one
CID 114582943
1-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]butan-2-amine
CID 106721388
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrole-2-carboxylic acid
CID 79114665

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide (CID 66360322) is 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide is NC(=S)c1ncn(CC2Cc3cc(F)ccc3O2)n1.
What is the InChIKey of 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide?
The InChIKey is TYKPVBOIWLBICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4OS/c13-8-1-2-10-7(3-8)4-9(18-10)5-17-6-15-12(16-17)11(14)19/h1-3,6,9H,4-5H2,(H2,14,19).
What are the key properties of 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide?
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide has a molecular weight of 278.31 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 66360322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).