3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C12H17N5O2S — CID 64512724

IUPAC3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(C)Cc2n[nH]c(C)n2)c1
InChIInChI=1S/C12H17N5O2S/c1-8-4-10(13)6-11(5-8)20(18,19)17(3)7-12-14-9(2)15-16-12/h4-6H,7,13H2,1-3H3,(H,14,15,16)
InChIKeyRLXFUYMXMRHKOE-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.82
Rot. Bonds4

About 3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 64512724) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID64512724
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(C)Cc2n[nH]c(C)n2)c1
InChIInChI=1S/C12H17N5O2S/c1-8-4-10(13)6-11(5-8)20(18,19)17(3)7-12-14-9(2)15-16-12/h4-6H,7,13H2,1-3H3,(H,14,15,16)
InChIKeyRLXFUYMXMRHKOE-UHFFFAOYSA-N
XLogP0.82
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 64512724) is 3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)N(C)Cc2n[nH]c(C)n2)c1.
What is the InChIKey of 3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is RLXFUYMXMRHKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-8-4-10(13)6-11(5-8)20(18,19)17(3)7-12-14-9(2)15-16-12/h4-6H,7,13H2,1-3H3,(H,14,15,16).
What are the key properties of 3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 64512724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).