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

C12H17N5O2S — CID 82198345

IUPAC4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzenesulfonamide
SMILESCCCc1c(CN)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H17N5O2S/c1-2-3-12-11(8-13)15-16-17(12)9-4-6-10(7-5-9)20(14,18)19/h4-7H,2-3,8,13H2,1H3,(H2,14,18,19)
InChIKeyBIFRRJNIRMFALM-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.33
Rot. Bonds5

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

4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzenesulfonamide (PubChem CID 82198345) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzenesulfonamide
PubChem CID82198345
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzenesulfonamide
SMILESCCCc1c(CN)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H17N5O2S/c1-2-3-12-11(8-13)15-16-17(12)9-4-6-10(7-5-9)20(14,18)19/h4-7H,2-3,8,13H2,1H3,(H2,14,18,19)
InChIKeyBIFRRJNIRMFALM-UHFFFAOYSA-N
XLogP0.33
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzene-1-sulfonamide
CID 706169
4-[4-(Anilinomethyl)triazol-1-yl]benzenesulfonamide
CID 134131659
N-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)benzenesulfonamide
CID 972247
4-[4-(Aminomethyl)triazol-1-yl]benzenesulfonamide
CID 82198349
4-(4-Cyclohexyltriazol-1-yl)benzenesulfonamide
CID 118711612
4-[4-(2-Bromoethyl)triazol-1-yl]benzenesulfonamide
CID 118711614
4-[4-(3-Chloropropyl)triazol-1-yl]benzenesulfonamide
CID 118711615
4-[4-(4-Chlorobutyl)triazol-1-yl]benzenesulfonamide
CID 118711616
4-[4-(Aminomethyl)triazol-1-yl]-2,3,5,6-tetrafluoro-benzenesulfonamide
CID 118711627
4-[5-Methyl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)triazol-1-yl]benzenesulfonamide
CID 155513169
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methylamino]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 155531889
[(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]thiourea
CID 162671556

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzenesulfonamide (CID 82198345) is 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzenesulfonamide is CCCc1c(CN)nnn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzenesulfonamide?
The InChIKey is BIFRRJNIRMFALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-2-3-12-11(8-13)15-16-17(12)9-4-6-10(7-5-9)20(14,18)19/h4-7H,2-3,8,13H2,1H3,(H2,14,18,19).
What are the key properties of 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzenesulfonamide?
4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 82198345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).