1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide

C10H8F2N4S — CID 62950000

IUPAC1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(Cc2cc(F)ccc2F)n1
InChIInChI=1S/C10H8F2N4S/c11-7-1-2-8(12)6(3-7)4-16-5-14-10(15-16)9(13)17/h1-3,5H,4H2,(H2,13,17)
InChIKeySCUBMVVUFJGALP-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.24
Rot. Bonds3

About 1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide

1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide (PubChem CID 62950000) has the molecular formula C10H8F2N4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide
PubChem CID62950000
Molecular FormulaC10H8F2N4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(Cc2cc(F)ccc2F)n1
InChIInChI=1S/C10H8F2N4S/c11-7-1-2-8(12)6(3-7)4-16-5-14-10(15-16)9(13)17/h1-3,5H,4H2,(H2,13,17)
InChIKeySCUBMVVUFJGALP-UHFFFAOYSA-N
XLogP1.24
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950536
1-[(4-ethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 55154489
1-(2,2-difluoroethyl)-1,2,4-triazole-3-carbothioamide
CID 62951450
1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950906
1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide
CID 55153724
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide
CID 66360322
1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950166
[1-[(2,5-difluorophenyl)methyl]triazol-4-yl]methanol
CID 62399428
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide
CID 62949802
1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62949986
2-(2,5-difluorophenyl)acetamide
CID 21245498
1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 102878770

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide (CID 62950000) is 1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide is NC(=S)c1ncn(Cc2cc(F)ccc2F)n1.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide?
The InChIKey is SCUBMVVUFJGALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N4S/c11-7-1-2-8(12)6(3-7)4-16-5-14-10(15-16)9(13)17/h1-3,5H,4H2,(H2,13,17).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide?
1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide has a molecular weight of 254.27 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 62950000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).