N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(tetrazol-1-yl)benzamide

C13H13N7OS2 — CID 16648882

IUPACN-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(tetrazol-1-yl)benzamide
SMILESCCCSc1nnc(NC(=O)c2ccc(-n3cnnn3)cc2)s1
InChIInChI=1S/C13H13N7OS2/c1-2-7-22-13-17-16-12(23-13)15-11(21)9-3-5-10(6-4-9)20-8-14-18-19-20/h3-6,8H,2,7H2,1H3,(H,15,16,21)
InChIKeyWABKPEGAQZDRJT-UHFFFAOYSA-N
MW347.43 g/mol
LogP2.27
Rot. Bonds6

About N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(tetrazol-1-yl)benzamide

N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(tetrazol-1-yl)benzamide (PubChem CID 16648882) has the molecular formula C13H13N7OS2 and a molecular weight of 347.43 g/mol. Its IUPAC name is N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(tetrazol-1-yl)benzamide
PubChem CID16648882
Molecular FormulaC13H13N7OS2
Molecular Weight347.43 g/mol
Exact Mass347.06
IUPAC NameN-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(tetrazol-1-yl)benzamide
SMILESCCCSc1nnc(NC(=O)c2ccc(-n3cnnn3)cc2)s1
InChIInChI=1S/C13H13N7OS2/c1-2-7-22-13-17-16-12(23-13)15-11(21)9-3-5-10(6-4-9)20-8-14-18-19-20/h3-6,8H,2,7H2,1H3,(H,15,16,21)
InChIKeyWABKPEGAQZDRJT-UHFFFAOYSA-N
XLogP2.27
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(tetrazol-1-yl)benzamide?
The IUPAC name of N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(tetrazol-1-yl)benzamide (CID 16648882) is N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(tetrazol-1-yl)benzamide is CCCSc1nnc(NC(=O)c2ccc(-n3cnnn3)cc2)s1.
What is the InChIKey of N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(tetrazol-1-yl)benzamide?
The InChIKey is WABKPEGAQZDRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7OS2/c1-2-7-22-13-17-16-12(23-13)15-11(21)9-3-5-10(6-4-9)20-8-14-18-19-20/h3-6,8H,2,7H2,1H3,(H,15,16,21).
What are the key properties of N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(tetrazol-1-yl)benzamide?
N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(tetrazol-1-yl)benzamide has a molecular weight of 347.43 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 16648882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).