N-(1H-1,2,4-triazol-5-ylcarbamothioyl)benzamide

C10H9N5OS — CID 2806529

IUPACN-(1H-1,2,4-triazol-5-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C10H9N5OS/c16-8(7-4-2-1-3-5-7)13-10(17)14-9-11-6-12-15-9/h1-6H,(H3,11,12,13,14,15,16,17)
InChIKeyISJKWWWRJNONKI-UHFFFAOYSA-N
MW247.28 g/mol
LogP0.93
Rot. Bonds2

About N-(1H-1,2,4-triazol-5-ylcarbamothioyl)benzamide

N-(1H-1,2,4-triazol-5-ylcarbamothioyl)benzamide (PubChem CID 2806529) has the molecular formula C10H9N5OS and a molecular weight of 247.28 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-ylcarbamothioyl)benzamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-ylcarbamothioyl)benzamide
PubChem CID2806529
Molecular FormulaC10H9N5OS
Molecular Weight247.28 g/mol
Exact Mass247.05
IUPAC NameN-(1H-1,2,4-triazol-5-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C10H9N5OS/c16-8(7-4-2-1-3-5-7)13-10(17)14-9-11-6-12-15-9/h1-6H,(H3,11,12,13,14,15,16,17)
InChIKeyISJKWWWRJNONKI-UHFFFAOYSA-N
XLogP0.93
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 814664
N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 953455
4-methyl-N-4H-1,2,4-triazol-3-ylbenzamide
CID 871044
3-phenyl-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 839995
N-(1,2,4)Triazol-4-YL-benzamide
CID 676579
2-(allylthio)-N-4H-1,2,4-triazol-3-ylbenzamide
CID 16477392
2-fluoro-N-(5-hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135465188
3-fluoro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 807820
4-fluoro-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 814674
2-methyl-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 576827
4-tert-butyl-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 595272
4-(4-methylbenzoyl)-4H-1,2,4-triazol-3-amine
CID 892616

Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-ylcarbamothioyl)benzamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-ylcarbamothioyl)benzamide (CID 2806529) is N-(1H-1,2,4-triazol-5-ylcarbamothioyl)benzamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-ylcarbamothioyl)benzamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-ylcarbamothioyl)benzamide is O=C(NC(=S)Nc1ncn[nH]1)c1ccccc1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-ylcarbamothioyl)benzamide?
The InChIKey is ISJKWWWRJNONKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5OS/c16-8(7-4-2-1-3-5-7)13-10(17)14-9-11-6-12-15-9/h1-6H,(H3,11,12,13,14,15,16,17).
What are the key properties of N-(1H-1,2,4-triazol-5-ylcarbamothioyl)benzamide?
N-(1H-1,2,4-triazol-5-ylcarbamothioyl)benzamide has a molecular weight of 247.28 g/mol, XLogP of 0.93, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-ylcarbamothioyl)benzamide is sourced from PubChem (CID 2806529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).