4-[4-(aminomethyl)-5-butyltriazol-1-yl]benzenesulfonamide

C13H19N5O2S — CID 94938441

IUPAC4-[4-(aminomethyl)-5-butyltriazol-1-yl]benzenesulfonamide
SMILESCCCCc1c(CN)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H19N5O2S/c1-2-3-4-13-12(9-14)16-17-18(13)10-5-7-11(8-6-10)21(15,19)20/h5-8H,2-4,9,14H2,1H3,(H2,15,19,20)
InChIKeyBTTZNKQXFBYJQO-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.72
Rot. Bonds6

About 4-[4-(aminomethyl)-5-butyltriazol-1-yl]benzenesulfonamide

4-[4-(aminomethyl)-5-butyltriazol-1-yl]benzenesulfonamide (PubChem CID 94938441) has the molecular formula C13H19N5O2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-5-butyltriazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(aminomethyl)-5-butyltriazol-1-yl]benzenesulfonamide
PubChem CID94938441
Molecular FormulaC13H19N5O2S
Molecular Weight309.39 g/mol
Exact Mass309.13
IUPAC Name4-[4-(aminomethyl)-5-butyltriazol-1-yl]benzenesulfonamide
SMILESCCCCc1c(CN)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H19N5O2S/c1-2-3-4-13-12(9-14)16-17-18(13)10-5-7-11(8-6-10)21(15,19)20/h5-8H,2-4,9,14H2,1H3,(H2,15,19,20)
InChIKeyBTTZNKQXFBYJQO-UHFFFAOYSA-N
XLogP0.72
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-5-butyltriazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(aminomethyl)-5-butyltriazol-1-yl]benzenesulfonamide (CID 94938441) is 4-[4-(aminomethyl)-5-butyltriazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(aminomethyl)-5-butyltriazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(aminomethyl)-5-butyltriazol-1-yl]benzenesulfonamide is CCCCc1c(CN)nnn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[4-(aminomethyl)-5-butyltriazol-1-yl]benzenesulfonamide?
The InChIKey is BTTZNKQXFBYJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-2-3-4-13-12(9-14)16-17-18(13)10-5-7-11(8-6-10)21(15,19)20/h5-8H,2-4,9,14H2,1H3,(H2,15,19,20).
What are the key properties of 4-[4-(aminomethyl)-5-butyltriazol-1-yl]benzenesulfonamide?
4-[4-(aminomethyl)-5-butyltriazol-1-yl]benzenesulfonamide has a molecular weight of 309.39 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-5-butyltriazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 94938441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).