4-[2-[(1-methyltriazol-4-yl)methylamino]ethyl]benzenesulfonamide

C12H17N5O2S — CID 62755460

IUPAC4-[2-[(1-methyltriazol-4-yl)methylamino]ethyl]benzenesulfonamide
SMILESCn1cc(CNCCc2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C12H17N5O2S/c1-17-9-11(15-16-17)8-14-7-6-10-2-4-12(5-3-10)20(13,18)19/h2-5,9,14H,6-8H2,1H3,(H2,13,18,19)
InChIKeyYCEZIDJTVJLUBP-UHFFFAOYSA-N
MW295.37 g/mol
LogP-0.21
Rot. Bonds6

About 4-[2-[(1-methyltriazol-4-yl)methylamino]ethyl]benzenesulfonamide

4-[2-[(1-methyltriazol-4-yl)methylamino]ethyl]benzenesulfonamide (PubChem CID 62755460) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 4-[2-[(1-methyltriazol-4-yl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(1-methyltriazol-4-yl)methylamino]ethyl]benzenesulfonamide
PubChem CID62755460
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name4-[2-[(1-methyltriazol-4-yl)methylamino]ethyl]benzenesulfonamide
SMILESCn1cc(CNCCc2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C12H17N5O2S/c1-17-9-11(15-16-17)8-14-7-6-10-2-4-12(5-3-10)20(13,18)19/h2-5,9,14H,6-8H2,1H3,(H2,13,18,19)
InChIKeyYCEZIDJTVJLUBP-UHFFFAOYSA-N
XLogP-0.21
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(pyridin-4-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 17292493
2-(1-methylpyrazol-3-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 104626854
3-[(1-methyltriazol-4-yl)methylamino]propanamide
CID 62755404
4-[2-[(2-methylphenyl)methylamino]ethyl]benzenesulfonamide
CID 4719674
4-[2-(pyridin-3-ylmethylamino)ethyl]benzenesulfonamide
CID 4718104
4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide
CID 119126639
4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide
CID 60687315
4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide
CID 4718991
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide
CID 28600347
4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide
CID 102835092
4-[2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]ethyl]benzenesulfonamide
CID 177234133
4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17158026

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-methyltriazol-4-yl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(1-methyltriazol-4-yl)methylamino]ethyl]benzenesulfonamide (CID 62755460) is 4-[2-[(1-methyltriazol-4-yl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(1-methyltriazol-4-yl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(1-methyltriazol-4-yl)methylamino]ethyl]benzenesulfonamide is Cn1cc(CNCCc2ccc(S(N)(=O)=O)cc2)nn1.
What is the InChIKey of 4-[2-[(1-methyltriazol-4-yl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is YCEZIDJTVJLUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-17-9-11(15-16-17)8-14-7-6-10-2-4-12(5-3-10)20(13,18)19/h2-5,9,14H,6-8H2,1H3,(H2,13,18,19).
What are the key properties of 4-[2-[(1-methyltriazol-4-yl)methylamino]ethyl]benzenesulfonamide?
4-[2-[(1-methyltriazol-4-yl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of -0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-methyltriazol-4-yl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 62755460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).