1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide

C11H11FN4OS — CID 62950536

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
SMILESCOc1ccc(Cn2cnc(C(N)=S)n2)cc1F
InChIInChI=1S/C11H11FN4OS/c1-17-9-3-2-7(4-8(9)12)5-16-6-14-11(15-16)10(13)18/h2-4,6H,5H2,1H3,(H2,13,18)
InChIKeyFTYKTAYQQHZQJE-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.11
Rot. Bonds4

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide

1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide (PubChem CID 62950536) has the molecular formula C11H11FN4OS and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
PubChem CID62950536
Molecular FormulaC11H11FN4OS
Molecular Weight266.30 g/mol
Exact Mass266.06
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
SMILESCOc1ccc(Cn2cnc(C(N)=S)n2)cc1F
InChIInChI=1S/C11H11FN4OS/c1-17-9-3-2-7(4-8(9)12)5-16-6-14-11(15-16)10(13)18/h2-4,6H,5H2,1H3,(H2,13,18)
InChIKeyFTYKTAYQQHZQJE-UHFFFAOYSA-N
XLogP1.11
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.11
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

1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950166
1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950906
1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950000
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide
CID 62949802
2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethanol
CID 62402234
[1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium
CID 6347254
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017879
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 65096517
1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazol-2-amine
CID 65096444
[3-[(3-fluoro-4-methoxyphenyl)methoxy]-4-methoxyphenyl]methanamine
CID 43332360
3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid
CID 82303624

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide (CID 62950536) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide is COc1ccc(Cn2cnc(C(N)=S)n2)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
The InChIKey is FTYKTAYQQHZQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4OS/c1-17-9-3-2-7(4-8(9)12)5-16-6-14-11(15-16)10(13)18/h2-4,6H,5H2,1H3,(H2,13,18).
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide?
1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide has a molecular weight of 266.30 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 62950536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).