N-[4-(tetrazol-1-yl)phenyl]but-2-ynamide

C11H9N5O — CID 126851029

IUPACN-[4-(tetrazol-1-yl)phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C11H9N5O/c1-2-3-11(17)13-9-4-6-10(7-5-9)16-8-12-14-15-16/h4-8H,1H3,(H,13,17)
InChIKeyJXLAIYIDDWWXCW-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.62
Rot. Bonds2

About N-[4-(tetrazol-1-yl)phenyl]but-2-ynamide

N-[4-(tetrazol-1-yl)phenyl]but-2-ynamide (PubChem CID 126851029) has the molecular formula C11H9N5O and a molecular weight of 227.23 g/mol. Its IUPAC name is N-[4-(tetrazol-1-yl)phenyl]but-2-ynamide.

Molecular Properties

Compound NameN-[4-(tetrazol-1-yl)phenyl]but-2-ynamide
PubChem CID126851029
Molecular FormulaC11H9N5O
Molecular Weight227.23 g/mol
Exact Mass227.08
IUPAC NameN-[4-(tetrazol-1-yl)phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C11H9N5O/c1-2-3-11(17)13-9-4-6-10(7-5-9)16-8-12-14-15-16/h4-8H,1H3,(H,13,17)
InChIKeyJXLAIYIDDWWXCW-UHFFFAOYSA-N
XLogP0.62
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-4-oxo-4-[4-(tetrazol-1-yl)anilino]but-2-enoic acid
CID 76991541
3-amino-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 61117464
(2S)-2-amino-3-methyl-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 61259268
3-chloro-N-[4-(tetrazol-1-yl)phenyl]propanamide
CID 43167870
4-iodo-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 26729235
N-[4-(tetrazol-1-yl)phenyl]hexanamide
CID 18083677
N-(4-ethylphenyl)-4-(tetrazol-1-yl)benzamide
CID 7465186
2-bromo-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 62854275
3-amino-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 61260719
(2S)-2-amino-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 79022947
N-[4-(tetrazol-1-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 7930055
2-amino-3,3,3-trifluoro-2-methyl-N-[4-(tetrazol-1-yl)phenyl]propanamide
CID 79793593

Frequently Asked Questions

What is the IUPAC name of N-[4-(tetrazol-1-yl)phenyl]but-2-ynamide?
The IUPAC name of N-[4-(tetrazol-1-yl)phenyl]but-2-ynamide (CID 126851029) is N-[4-(tetrazol-1-yl)phenyl]but-2-ynamide.
What is the SMILES notation for N-[4-(tetrazol-1-yl)phenyl]but-2-ynamide?
The canonical SMILES for N-[4-(tetrazol-1-yl)phenyl]but-2-ynamide is CC#CC(=O)Nc1ccc(-n2cnnn2)cc1.
What is the InChIKey of N-[4-(tetrazol-1-yl)phenyl]but-2-ynamide?
The InChIKey is JXLAIYIDDWWXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O/c1-2-3-11(17)13-9-4-6-10(7-5-9)16-8-12-14-15-16/h4-8H,1H3,(H,13,17).
What are the key properties of N-[4-(tetrazol-1-yl)phenyl]but-2-ynamide?
N-[4-(tetrazol-1-yl)phenyl]but-2-ynamide has a molecular weight of 227.23 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(tetrazol-1-yl)phenyl]but-2-ynamide is sourced from PubChem (CID 126851029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).