4-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]aniline

C12H15N5O2S — CID 62131984

IUPAC4-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]aniline
SMILESNc1ccc(-c2nnnn2CC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H15N5O2S/c13-11-3-1-10(2-4-11)12-14-15-16-17(12)7-9-5-6-20(18,19)8-9/h1-4,9H,5-8,13H2
InChIKeyGWCWFMIESLGCJC-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.36
Rot. Bonds3

About 4-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]aniline

4-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]aniline (PubChem CID 62131984) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]aniline
PubChem CID62131984
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name4-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]aniline
SMILESNc1ccc(-c2nnnn2CC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H15N5O2S/c13-11-3-1-10(2-4-11)12-14-15-16-17(12)7-9-5-6-20(18,19)8-9/h1-4,9H,5-8,13H2
InChIKeyGWCWFMIESLGCJC-UHFFFAOYSA-N
XLogP0.36
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]aniline?
The IUPAC name of 4-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]aniline (CID 62131984) is 4-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]aniline.
What is the SMILES notation for 4-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]aniline?
The canonical SMILES for 4-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]aniline is Nc1ccc(-c2nnnn2CC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]aniline?
The InChIKey is GWCWFMIESLGCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c13-11-3-1-10(2-4-11)12-14-15-16-17(12)7-9-5-6-20(18,19)8-9/h1-4,9H,5-8,13H2.
What are the key properties of 4-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]aniline?
4-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]aniline has a molecular weight of 293.35 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]aniline is sourced from PubChem (CID 62131984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).