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

C13H17N5O2S — CID 63924749

IUPAC3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-c1nnnn1C1CCCS(=O)(=O)C1
InChIInChI=1S/C13H17N5O2S/c1-9-4-5-10(14)7-12(9)13-15-16-17-18(13)11-3-2-6-21(19,20)8-11/h4-5,7,11H,2-3,6,8,14H2,1H3
InChIKeyAEDGGHZLQBDVOL-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.98
Rot. Bonds2

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

3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline (PubChem CID 63924749) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline
PubChem CID63924749
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-c1nnnn1C1CCCS(=O)(=O)C1
InChIInChI=1S/C13H17N5O2S/c1-9-4-5-10(14)7-12(9)13-15-16-17-18(13)11-3-2-6-21(19,20)8-11/h4-5,7,11H,2-3,6,8,14H2,1H3
InChIKeyAEDGGHZLQBDVOL-UHFFFAOYSA-N
XLogP0.98
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1-cyclooctyltetrazol-5-yl)-4-methylaniline
CID 61353650
3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline
CID 61353877
2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline
CID 61352222
4-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-methylaniline
CID 61353686
4-chloro-3-(1-cyclopentyltetrazol-5-yl)aniline
CID 61378718
3-(1-cyclooctyltetrazol-5-yl)-4-fluoroaniline
CID 61353453
3-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]-4-methylaniline
CID 63998779
3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline
CID 61352252
(3R)-3-(5-phenyltetrazol-1-yl)thiolane 1,1-dioxide
CID 7164309
(3S)-3-(5-phenyltetrazol-1-yl)thiolane 1,1-dioxide
CID 7164310
4-(1-cyclobutyltetrazol-5-yl)-3-fluoroaniline
CID 62414238
4-[1-(3-methylcyclohexyl)tetrazol-5-yl]benzene-1,3-diamine
CID 61353836

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline?
The IUPAC name of 3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline (CID 63924749) is 3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline.
What is the SMILES notation for 3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline?
The canonical SMILES for 3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline is Cc1ccc(N)cc1-c1nnnn1C1CCCS(=O)(=O)C1.
What is the InChIKey of 3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline?
The InChIKey is AEDGGHZLQBDVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-9-4-5-10(14)7-12(9)13-15-16-17-18(13)11-3-2-6-21(19,20)8-11/h4-5,7,11H,2-3,6,8,14H2,1H3.
What are the key properties of 3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline?
3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline has a molecular weight of 307.38 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline is sourced from PubChem (CID 63924749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).