4-[1-[(1,1-dioxothiolan-2-yl)methyl]tetrazol-5-yl]aniline

C12H15N5O2S — CID 81040691

IUPAC4-[1-[(1,1-dioxothiolan-2-yl)methyl]tetrazol-5-yl]aniline
SMILESNc1ccc(-c2nnnn2CC2CCCS2(=O)=O)cc1
InChIInChI=1S/C12H15N5O2S/c13-10-5-3-9(4-6-10)12-14-15-16-17(12)8-11-2-1-7-20(11,18)19/h3-6,11H,1-2,7-8,13H2
InChIKeyBQQRBLFKZWRSQB-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.50
Rot. Bonds3

About 4-[1-[(1,1-dioxothiolan-2-yl)methyl]tetrazol-5-yl]aniline

4-[1-[(1,1-dioxothiolan-2-yl)methyl]tetrazol-5-yl]aniline (PubChem CID 81040691) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-[1-[(1,1-dioxothiolan-2-yl)methyl]tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-[1-[(1,1-dioxothiolan-2-yl)methyl]tetrazol-5-yl]aniline
PubChem CID81040691
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name4-[1-[(1,1-dioxothiolan-2-yl)methyl]tetrazol-5-yl]aniline
SMILESNc1ccc(-c2nnnn2CC2CCCS2(=O)=O)cc1
InChIInChI=1S/C12H15N5O2S/c13-10-5-3-9(4-6-10)12-14-15-16-17(12)8-11-2-1-7-20(11,18)19/h3-6,11H,1-2,7-8,13H2
InChIKeyBQQRBLFKZWRSQB-UHFFFAOYSA-N
XLogP0.50
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 ≤ 50.50
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-2-yl)methyl]tetrazol-5-yl]aniline?
The IUPAC name of 4-[1-[(1,1-dioxothiolan-2-yl)methyl]tetrazol-5-yl]aniline (CID 81040691) is 4-[1-[(1,1-dioxothiolan-2-yl)methyl]tetrazol-5-yl]aniline.
What is the SMILES notation for 4-[1-[(1,1-dioxothiolan-2-yl)methyl]tetrazol-5-yl]aniline?
The canonical SMILES for 4-[1-[(1,1-dioxothiolan-2-yl)methyl]tetrazol-5-yl]aniline is Nc1ccc(-c2nnnn2CC2CCCS2(=O)=O)cc1.
What is the InChIKey of 4-[1-[(1,1-dioxothiolan-2-yl)methyl]tetrazol-5-yl]aniline?
The InChIKey is BQQRBLFKZWRSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c13-10-5-3-9(4-6-10)12-14-15-16-17(12)8-11-2-1-7-20(11,18)19/h3-6,11H,1-2,7-8,13H2.
What are the key properties of 4-[1-[(1,1-dioxothiolan-2-yl)methyl]tetrazol-5-yl]aniline?
4-[1-[(1,1-dioxothiolan-2-yl)methyl]tetrazol-5-yl]aniline has a molecular weight of 293.35 g/mol, XLogP of 0.50, 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-2-yl)methyl]tetrazol-5-yl]aniline is sourced from PubChem (CID 81040691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).