4-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-methylaniline

C12H15N5O2S — CID 61353686

IUPAC4-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-methylaniline
SMILESCc1cc(-c2nnnn2C2CCS(=O)(=O)C2)ccc1N
InChIInChI=1S/C12H15N5O2S/c1-8-6-9(2-3-11(8)13)12-14-15-16-17(12)10-4-5-20(18,19)7-10/h2-3,6,10H,4-5,7,13H2,1H3
InChIKeyLCKXWFWFBCPCAH-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.59
Rot. Bonds2

About 4-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-methylaniline

4-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-methylaniline (PubChem CID 61353686) 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)tetrazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name4-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-methylaniline
PubChem CID61353686
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name4-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-methylaniline
SMILESCc1cc(-c2nnnn2C2CCS(=O)(=O)C2)ccc1N
InChIInChI=1S/C12H15N5O2S/c1-8-6-9(2-3-11(8)13)12-14-15-16-17(12)10-4-5-20(18,19)7-10/h2-3,6,10H,4-5,7,13H2,1H3
InChIKeyLCKXWFWFBCPCAH-UHFFFAOYSA-N
XLogP0.59
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.59
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)tetrazol-5-yl]-2-methylaniline?
The IUPAC name of 4-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-methylaniline (CID 61353686) is 4-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-methylaniline.
What is the SMILES notation for 4-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-methylaniline?
The canonical SMILES for 4-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-methylaniline is Cc1cc(-c2nnnn2C2CCS(=O)(=O)C2)ccc1N.
What is the InChIKey of 4-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-methylaniline?
The InChIKey is LCKXWFWFBCPCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-8-6-9(2-3-11(8)13)12-14-15-16-17(12)10-4-5-20(18,19)7-10/h2-3,6,10H,4-5,7,13H2,1H3.
What are the key properties of 4-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-methylaniline?
4-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-methylaniline has a molecular weight of 293.35 g/mol, XLogP of 0.59, 2 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)tetrazol-5-yl]-2-methylaniline is sourced from PubChem (CID 61353686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).