4-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylbenzenesulfonamide

C13H19N5O2S — CID 82903043

IUPAC4-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylbenzenesulfonamide
SMILESCCc1nc(CC)n(-c2cc(S(=O)(=O)NC)ccc2N)n1
InChIInChI=1S/C13H19N5O2S/c1-4-12-16-13(5-2)18(17-12)11-8-9(6-7-10(11)14)21(19,20)15-3/h6-8,15H,4-5,14H2,1-3H3
InChIKeyFCKXDCWIRCVNIP-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.88
Rot. Bonds5

About 4-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylbenzenesulfonamide

4-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylbenzenesulfonamide (PubChem CID 82903043) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 4-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylbenzenesulfonamide
PubChem CID82903043
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name4-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylbenzenesulfonamide
SMILESCCc1nc(CC)n(-c2cc(S(=O)(=O)NC)ccc2N)n1
InChIInChI=1S/C13H19N5O2S/c1-4-12-16-13(5-2)18(17-12)11-8-9(6-7-10(11)14)21(19,20)15-3/h6-8,15H,4-5,14H2,1-3H3
InChIKeyFCKXDCWIRCVNIP-UHFFFAOYSA-N
XLogP0.88
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylbenzenesulfonamide (CID 82903043) is 4-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylbenzenesulfonamide is CCc1nc(CC)n(-c2cc(S(=O)(=O)NC)ccc2N)n1.
What is the InChIKey of 4-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylbenzenesulfonamide?
The InChIKey is FCKXDCWIRCVNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-4-12-16-13(5-2)18(17-12)11-8-9(6-7-10(11)14)21(19,20)15-3/h6-8,15H,4-5,14H2,1-3H3.
What are the key properties of 4-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylbenzenesulfonamide?
4-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylbenzenesulfonamide has a molecular weight of 309.40 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 82903043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).