4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

C12H17N5O2S — CID 64531771

IUPAC4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCCc2ncn[nH]2)cc1
InChIInChI=1S/C12H17N5O2S/c1-13-8-10-2-4-11(5-3-10)20(18,19)16-7-6-12-14-9-15-17-12/h2-5,9,13,16H,6-8H2,1H3,(H,14,15,17)
InChIKeyPKYVMUDGEXQWQO-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.05
Rot. Bonds7

About 4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 64531771) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
PubChem CID64531771
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCCc2ncn[nH]2)cc1
InChIInChI=1S/C12H17N5O2S/c1-13-8-10-2-4-11(5-3-10)20(18,19)16-7-6-12-14-9-15-17-12/h2-5,9,13,16H,6-8H2,1H3,(H,14,15,17)
InChIKeyPKYVMUDGEXQWQO-UHFFFAOYSA-N
XLogP0.05
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64518969
2-chloro-5-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106067992
6-(methylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 64523185
4-(cyanomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 79186384
4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64531603
4-(methylaminomethyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106402341
4-bromo-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64529312
6-(ethylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 64524954
3,5-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64529701
5-[2-(methylamino)ethyl]-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 106068090
2-bromo-5-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide
CID 106068044
N-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide
CID 64531874

Frequently Asked Questions

What is the IUPAC name of 4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (CID 64531771) is 4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is CNCc1ccc(S(=O)(=O)NCCc2ncn[nH]2)cc1.
What is the InChIKey of 4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is PKYVMUDGEXQWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-13-8-10-2-4-11(5-3-10)20(18,19)16-7-6-12-14-9-15-17-12/h2-5,9,13,16H,6-8H2,1H3,(H,14,15,17).
What are the key properties of 4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 64531771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).