3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C11H15N5O2S — CID 61127965

IUPAC3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2nncn2C)cc1N
InChIInChI=1S/C11H15N5O2S/c1-8-3-4-9(5-10(8)12)19(17,18)14-6-11-15-13-7-16(11)2/h3-5,7,14H,6,12H2,1-2H3
InChIKeyKAVHMSAFRLOGNN-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.18
Rot. Bonds4

About 3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 61127965) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID61127965
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2nncn2C)cc1N
InChIInChI=1S/C11H15N5O2S/c1-8-3-4-9(5-10(8)12)19(17,18)14-6-11-15-13-7-16(11)2/h3-5,7,14H,6,12H2,1-2H3
InChIKeyKAVHMSAFRLOGNN-UHFFFAOYSA-N
XLogP0.18
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332490
3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 116791657
4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61126178
3-amino-4-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332758
2-hydrazinyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-4-sulfonamide
CID 55037929
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422086
3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332712
6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-3-sulfonamide
CID 35387073
4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 61047273
5-(aminomethyl)-2,3-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106016345
2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61126563
2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64899351

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 61127965) is 3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2nncn2C)cc1N.
What is the InChIKey of 3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is KAVHMSAFRLOGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-8-3-4-9(5-10(8)12)19(17,18)14-6-11-15-13-7-16(11)2/h3-5,7,14H,6,12H2,1-2H3.
What are the key properties of 3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 281.34 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 61127965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).