2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline

C11H13N5O2S — CID 61352222

IUPAC2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline
SMILESNc1ccccc1-c1nnnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13N5O2S/c12-10-4-2-1-3-9(10)11-13-14-15-16(11)8-5-6-19(17,18)7-8/h1-4,8H,5-7,12H2
InChIKeyQPHOYHAFAWTEKT-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.28
Rot. Bonds2

About 2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline

2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline (PubChem CID 61352222) has the molecular formula C11H13N5O2S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline
PubChem CID61352222
Molecular FormulaC11H13N5O2S
Molecular Weight279.32 g/mol
Exact Mass279.08
IUPAC Name2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline
SMILESNc1ccccc1-c1nnnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13N5O2S/c12-10-4-2-1-3-9(10)11-13-14-15-16(11)8-5-6-19(17,18)7-8/h1-4,8H,5-7,12H2
InChIKeyQPHOYHAFAWTEKT-UHFFFAOYSA-N
XLogP0.28
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(5-phenyltetrazol-1-yl)thiolane 1,1-dioxide
CID 7164309
(3S)-3-(5-phenyltetrazol-1-yl)thiolane 1,1-dioxide
CID 7164310
3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline
CID 61353877
4-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-methylaniline
CID 61353686
3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline
CID 63924749
3-(1-cycloheptyltetrazol-5-yl)-2-methylaniline
CID 61354468
2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline
CID 63338604
3-[1-(4-ethylcyclohexyl)tetrazol-5-yl]-2-methylaniline
CID 61470054
2-[1-(2,3-dimethylcyclohexyl)tetrazol-5-yl]aniline
CID 61351822
1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine
CID 43336845
2-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)tetrazol-5-yl]aniline
CID 80719449
2-(1-cyclobutyltetrazol-5-yl)-4-methylaniline
CID 65454710

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline?
The IUPAC name of 2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline (CID 61352222) is 2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline is Nc1ccccc1-c1nnnn1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline?
The InChIKey is QPHOYHAFAWTEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c12-10-4-2-1-3-9(10)11-13-14-15-16(11)8-5-6-19(17,18)7-8/h1-4,8H,5-7,12H2.
What are the key properties of 2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline?
2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline has a molecular weight of 279.32 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61352222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).