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

C13H13N7OS — CID 652942

IUPACN-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(tetrazol-1-yl)benzamide
SMILESCC(C)c1nnc(NC(=O)c2cccc(-n3cnnn3)c2)s1
InChIInChI=1S/C13H13N7OS/c1-8(2)12-16-17-13(22-12)15-11(21)9-4-3-5-10(6-9)20-7-14-18-19-20/h3-8H,1-2H3,(H,15,17,21)
InChIKeyHCKKQZFICZVXNM-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.89
Rot. Bonds4

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

N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(tetrazol-1-yl)benzamide (PubChem CID 652942) has the molecular formula C13H13N7OS and a molecular weight of 315.36 g/mol. Its IUPAC name is N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(tetrazol-1-yl)benzamide
PubChem CID652942
Molecular FormulaC13H13N7OS
Molecular Weight315.36 g/mol
Exact Mass315.09
IUPAC NameN-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(tetrazol-1-yl)benzamide
SMILESCC(C)c1nnc(NC(=O)c2cccc(-n3cnnn3)c2)s1
InChIInChI=1S/C13H13N7OS/c1-8(2)12-16-17-13(22-12)15-11(21)9-4-3-5-10(6-9)20-7-14-18-19-20/h3-8H,1-2H3,(H,15,17,21)
InChIKeyHCKKQZFICZVXNM-UHFFFAOYSA-N
XLogP1.89
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(tetrazol-1-yl)benzamide?
The IUPAC name of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(tetrazol-1-yl)benzamide (CID 652942) is N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(tetrazol-1-yl)benzamide is CC(C)c1nnc(NC(=O)c2cccc(-n3cnnn3)c2)s1.
What is the InChIKey of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(tetrazol-1-yl)benzamide?
The InChIKey is HCKKQZFICZVXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7OS/c1-8(2)12-16-17-13(22-12)15-11(21)9-4-3-5-10(6-9)20-7-14-18-19-20/h3-8H,1-2H3,(H,15,17,21).
What are the key properties of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(tetrazol-1-yl)benzamide?
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(tetrazol-1-yl)benzamide has a molecular weight of 315.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 652942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).