N-[1-(2H-tetrazol-5-ylsulfanyl)prop-2-enyl]acetamide

C6H9N5OS — CID 88805352

IUPACN-[1-(2H-tetrazol-5-ylsulfanyl)prop-2-enyl]acetamide
SMILESC=CC(NC(C)=O)Sc1nn[nH]n1
InChIInChI=1S/C6H9N5OS/c1-3-5(7-4(2)12)13-6-8-10-11-9-6/h3,5H,1H2,2H3,(H,7,12)(H,8,9,10,11)
InChIKeyDXIJTFDORYPVAQ-UHFFFAOYSA-N
MW199.24 g/mol
LogP-0.06
Rot. Bonds4

About N-[1-(2H-tetrazol-5-ylsulfanyl)prop-2-enyl]acetamide

N-[1-(2H-tetrazol-5-ylsulfanyl)prop-2-enyl]acetamide (PubChem CID 88805352) has the molecular formula C6H9N5OS and a molecular weight of 199.24 g/mol. Its IUPAC name is N-[1-(2H-tetrazol-5-ylsulfanyl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[1-(2H-tetrazol-5-ylsulfanyl)prop-2-enyl]acetamide
PubChem CID88805352
Molecular FormulaC6H9N5OS
Molecular Weight199.24 g/mol
Exact Mass199.05
IUPAC NameN-[1-(2H-tetrazol-5-ylsulfanyl)prop-2-enyl]acetamide
SMILESC=CC(NC(C)=O)Sc1nn[nH]n1
InChIInChI=1S/C6H9N5OS/c1-3-5(7-4(2)12)13-6-8-10-11-9-6/h3,5H,1H2,2H3,(H,7,12)(H,8,9,10,11)
InChIKeyDXIJTFDORYPVAQ-UHFFFAOYSA-N
XLogP-0.06
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2H-tetrazol-5-ylsulfanyl)prop-2-enyl]acetamide?
The IUPAC name of N-[1-(2H-tetrazol-5-ylsulfanyl)prop-2-enyl]acetamide (CID 88805352) is N-[1-(2H-tetrazol-5-ylsulfanyl)prop-2-enyl]acetamide.
What is the SMILES notation for N-[1-(2H-tetrazol-5-ylsulfanyl)prop-2-enyl]acetamide?
The canonical SMILES for N-[1-(2H-tetrazol-5-ylsulfanyl)prop-2-enyl]acetamide is C=CC(NC(C)=O)Sc1nn[nH]n1.
What is the InChIKey of N-[1-(2H-tetrazol-5-ylsulfanyl)prop-2-enyl]acetamide?
The InChIKey is DXIJTFDORYPVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5OS/c1-3-5(7-4(2)12)13-6-8-10-11-9-6/h3,5H,1H2,2H3,(H,7,12)(H,8,9,10,11).
What are the key properties of N-[1-(2H-tetrazol-5-ylsulfanyl)prop-2-enyl]acetamide?
N-[1-(2H-tetrazol-5-ylsulfanyl)prop-2-enyl]acetamide has a molecular weight of 199.24 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2H-tetrazol-5-ylsulfanyl)prop-2-enyl]acetamide is sourced from PubChem (CID 88805352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).