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

C10H13N5O2S — CID 82198343

IUPAC4-[4-(aminomethyl)-5-methyltriazol-1-yl]benzenesulfonamide
SMILESCc1c(CN)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C10H13N5O2S/c1-7-10(6-11)13-14-15(7)8-2-4-9(5-3-8)18(12,16)17/h2-5H,6,11H2,1H3,(H2,12,16,17)
InChIKeyBKPCPVYIUMMEPU-UHFFFAOYSA-N
MW267.31 g/mol
LogP-0.32
Rot. Bonds3

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

4-[4-(aminomethyl)-5-methyltriazol-1-yl]benzenesulfonamide (PubChem CID 82198343) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-5-methyltriazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(aminomethyl)-5-methyltriazol-1-yl]benzenesulfonamide
PubChem CID82198343
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name4-[4-(aminomethyl)-5-methyltriazol-1-yl]benzenesulfonamide
SMILESCc1c(CN)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C10H13N5O2S/c1-7-10(6-11)13-14-15(7)8-2-4-9(5-3-8)18(12,16)17/h2-5H,6,11H2,1H3,(H2,12,16,17)
InChIKeyBKPCPVYIUMMEPU-UHFFFAOYSA-N
XLogP-0.32
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-0.32
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-methyltriazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(aminomethyl)-5-methyltriazol-1-yl]benzenesulfonamide (CID 82198343) is 4-[4-(aminomethyl)-5-methyltriazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(aminomethyl)-5-methyltriazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(aminomethyl)-5-methyltriazol-1-yl]benzenesulfonamide is Cc1c(CN)nnn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[4-(aminomethyl)-5-methyltriazol-1-yl]benzenesulfonamide?
The InChIKey is BKPCPVYIUMMEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-7-10(6-11)13-14-15(7)8-2-4-9(5-3-8)18(12,16)17/h2-5H,6,11H2,1H3,(H2,12,16,17).
What are the key properties of 4-[4-(aminomethyl)-5-methyltriazol-1-yl]benzenesulfonamide?
4-[4-(aminomethyl)-5-methyltriazol-1-yl]benzenesulfonamide has a molecular weight of 267.31 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-5-methyltriazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 82198343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).