5-(benzenesulfonyl)-3-butyltriazol-4-amine

C12H16N4O2S — CID 82205572

IUPAC5-(benzenesulfonyl)-3-butyltriazol-4-amine
SMILESCCCCn1nnc(S(=O)(=O)c2ccccc2)c1N
InChIInChI=1S/C12H16N4O2S/c1-2-3-9-16-11(13)12(14-15-16)19(17,18)10-7-5-4-6-8-10/h4-8H,2-3,9,13H2,1H3
InChIKeyBZQWDUMEIQWRQU-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.49
Rot. Bonds5

About 5-(benzenesulfonyl)-3-butyltriazol-4-amine

5-(benzenesulfonyl)-3-butyltriazol-4-amine (PubChem CID 82205572) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-3-butyltriazol-4-amine.

Molecular Properties

Compound Name5-(benzenesulfonyl)-3-butyltriazol-4-amine
PubChem CID82205572
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name5-(benzenesulfonyl)-3-butyltriazol-4-amine
SMILESCCCCn1nnc(S(=O)(=O)c2ccccc2)c1N
InChIInChI=1S/C12H16N4O2S/c1-2-3-9-16-11(13)12(14-15-16)19(17,18)10-7-5-4-6-8-10/h4-8H,2-3,9,13H2,1H3
InChIKeyBZQWDUMEIQWRQU-UHFFFAOYSA-N
XLogP1.49
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-3-butyltriazol-4-amine?
The IUPAC name of 5-(benzenesulfonyl)-3-butyltriazol-4-amine (CID 82205572) is 5-(benzenesulfonyl)-3-butyltriazol-4-amine.
What is the SMILES notation for 5-(benzenesulfonyl)-3-butyltriazol-4-amine?
The canonical SMILES for 5-(benzenesulfonyl)-3-butyltriazol-4-amine is CCCCn1nnc(S(=O)(=O)c2ccccc2)c1N.
What is the InChIKey of 5-(benzenesulfonyl)-3-butyltriazol-4-amine?
The InChIKey is BZQWDUMEIQWRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-2-3-9-16-11(13)12(14-15-16)19(17,18)10-7-5-4-6-8-10/h4-8H,2-3,9,13H2,1H3.
What are the key properties of 5-(benzenesulfonyl)-3-butyltriazol-4-amine?
5-(benzenesulfonyl)-3-butyltriazol-4-amine has a molecular weight of 280.35 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-3-butyltriazol-4-amine is sourced from PubChem (CID 82205572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).