N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-N,4-dimethylbenzenesulfonamide

C12H17N5O2S — CID 562690

IUPACN-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CCc2nc(N)n[nH]2)cc1
InChIInChI=1S/C12H17N5O2S/c1-9-3-5-10(6-4-9)20(18,19)17(2)8-7-11-14-12(13)16-15-11/h3-6H,7-8H2,1-2H3,(H3,13,14,15,16)
InChIKeyMZSWZCDQBXDRAQ-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.56
Rot. Bonds5

About N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-N,4-dimethylbenzenesulfonamide

N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 562690) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-N,4-dimethylbenzenesulfonamide
PubChem CID562690
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC NameN-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CCc2nc(N)n[nH]2)cc1
InChIInChI=1S/C12H17N5O2S/c1-9-3-5-10(6-4-9)20(18,19)17(2)8-7-11-14-12(13)16-15-11/h3-6H,7-8H2,1-2H3,(H3,13,14,15,16)
InChIKeyMZSWZCDQBXDRAQ-UHFFFAOYSA-N
XLogP0.56
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-N,4-dimethylbenzenesulfonamide (CID 562690) is N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CCc2nc(N)n[nH]2)cc1.
What is the InChIKey of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is MZSWZCDQBXDRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-9-3-5-10(6-4-9)20(18,19)17(2)8-7-11-14-12(13)16-15-11/h3-6H,7-8H2,1-2H3,(H3,13,14,15,16).
What are the key properties of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-N,4-dimethylbenzenesulfonamide?
N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 562690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).