3-[4-(tetrazol-1-yl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide

C12H11N7OS — CID 56763325

IUPAC3-[4-(tetrazol-1-yl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESO=C(CCc1ccc(-n2cnnn2)cc1)Nc1nncs1
InChIInChI=1S/C12H11N7OS/c20-11(15-12-16-14-8-21-12)6-3-9-1-4-10(5-2-9)19-7-13-17-18-19/h1-2,4-5,7-8H,3,6H2,(H,15,16,20)
InChIKeyXHAHDVSAOKYCMK-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.09
Rot. Bonds5

About 3-[4-(tetrazol-1-yl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide

3-[4-(tetrazol-1-yl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 56763325) has the molecular formula C12H11N7OS and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-[4-(tetrazol-1-yl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[4-(tetrazol-1-yl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID56763325
Molecular FormulaC12H11N7OS
Molecular Weight301.34 g/mol
Exact Mass301.07
IUPAC Name3-[4-(tetrazol-1-yl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESO=C(CCc1ccc(-n2cnnn2)cc1)Nc1nncs1
InChIInChI=1S/C12H11N7OS/c20-11(15-12-16-14-8-21-12)6-3-9-1-4-10(5-2-9)19-7-13-17-18-19/h1-2,4-5,7-8H,3,6H2,(H,15,16,20)
InChIKeyXHAHDVSAOKYCMK-UHFFFAOYSA-N
XLogP1.09
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(tetrazol-1-yl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[4-(tetrazol-1-yl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 56763325) is 3-[4-(tetrazol-1-yl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[4-(tetrazol-1-yl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[4-(tetrazol-1-yl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide is O=C(CCc1ccc(-n2cnnn2)cc1)Nc1nncs1.
What is the InChIKey of 3-[4-(tetrazol-1-yl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is XHAHDVSAOKYCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7OS/c20-11(15-12-16-14-8-21-12)6-3-9-1-4-10(5-2-9)19-7-13-17-18-19/h1-2,4-5,7-8H,3,6H2,(H,15,16,20).
What are the key properties of 3-[4-(tetrazol-1-yl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
3-[4-(tetrazol-1-yl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 301.34 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(tetrazol-1-yl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 56763325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).