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

C13H17N5O2S — CID 65454521

IUPAC2-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)c(-c2nnnn2CC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H17N5O2S/c1-9-2-3-12(14)11(6-9)13-15-16-17-18(13)7-10-4-5-21(19,20)8-10/h2-3,6,10H,4-5,7-8,14H2,1H3
InChIKeyZAZLNZBWORYUCQ-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.67
Rot. Bonds3

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

2-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]-4-methylaniline (PubChem CID 65454521) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name2-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]-4-methylaniline
PubChem CID65454521
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name2-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)c(-c2nnnn2CC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H17N5O2S/c1-9-2-3-12(14)11(6-9)13-15-16-17-18(13)7-10-4-5-21(19,20)8-10/h2-3,6,10H,4-5,7-8,14H2,1H3
InChIKeyZAZLNZBWORYUCQ-UHFFFAOYSA-N
XLogP0.67
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.67
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 2-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]-4-methylaniline?
The IUPAC name of 2-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]-4-methylaniline (CID 65454521) is 2-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]-4-methylaniline.
What is the SMILES notation for 2-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]-4-methylaniline?
The canonical SMILES for 2-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]-4-methylaniline is Cc1ccc(N)c(-c2nnnn2CC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]-4-methylaniline?
The InChIKey is ZAZLNZBWORYUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-9-2-3-12(14)11(6-9)13-15-16-17-18(13)7-10-4-5-21(19,20)8-10/h2-3,6,10H,4-5,7-8,14H2,1H3.
What are the key properties of 2-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]-4-methylaniline?
2-[1-[(1,1-dioxothiolan-3-yl)methyl]tetrazol-5-yl]-4-methylaniline has a molecular weight of 307.38 g/mol, XLogP of 0.67, 3 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)methyl]tetrazol-5-yl]-4-methylaniline is sourced from PubChem (CID 65454521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).