2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide

C10H7ClFN5OS — CID 2396683

IUPAC2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nn1cnnc1)c1ccc(F)cc1Cl
InChIInChI=1S/C10H7ClFN5OS/c11-8-3-6(12)1-2-7(8)9(18)15-10(19)16-17-4-13-14-5-17/h1-5H,(H2,15,16,18,19)
InChIKeyBBQOMJZZKPNJRU-UHFFFAOYSA-N
MW299.72 g/mol
LogP1.33
Rot. Bonds2

About 2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide

2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide (PubChem CID 2396683) has the molecular formula C10H7ClFN5OS and a molecular weight of 299.72 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide
PubChem CID2396683
Molecular FormulaC10H7ClFN5OS
Molecular Weight299.72 g/mol
Exact Mass299.00
IUPAC Name2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nn1cnnc1)c1ccc(F)cc1Cl
InChIInChI=1S/C10H7ClFN5OS/c11-8-3-6(12)1-2-7(8)9(18)15-10(19)16-17-4-13-14-5-17/h1-5H,(H2,15,16,18,19)
InChIKeyBBQOMJZZKPNJRU-UHFFFAOYSA-N
XLogP1.33
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-(1,2,4-triazol-4-yl)benzamide
CID 690470
4-Chloro-N-[1,2,4]triazol-4-yl-benzamide
CID 814676
2,4-dichloro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 3959697
3-fluoro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 807820
2-Chloro-N-(1-methyl-1H-tetrazol-5-yl)-benzamide
CID 5076145
2-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide
CID 885905
(3-amino-4H-1,2,4-triazol-4-yl)(2-chlorophenyl)methanone
CID 892383
1-Benzoyl-3-(4H-1,2,4-triazol-4-yl)thiourea
CID 3702206
2-chloro-N-(5-hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135513634
2-chloro-N-(1,2,4-triazol-4-yl)benzamide
CID 769047
4-fluoro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 2168417
Benzamide, N-[thioxo(1H-1,2,4-triazol-3-ylamino)methyl]-
CID 2806529

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide (CID 2396683) is 2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide is O=C(NC(=S)Nn1cnnc1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide?
The InChIKey is BBQOMJZZKPNJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN5OS/c11-8-3-6(12)1-2-7(8)9(18)15-10(19)16-17-4-13-14-5-17/h1-5H,(H2,15,16,18,19).
What are the key properties of 2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide?
2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide has a molecular weight of 299.72 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide is sourced from PubChem (CID 2396683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).