1-N-(2-methyl-1,2,4-triazol-3-yl)-4-N,4-N-bis(prop-2-enyl)benzene-1,4-disulfonamide

C15H19N5O4S2 — CID 91648887

IUPAC1-N-(2-methyl-1,2,4-triazol-3-yl)-4-N,4-N-bis(prop-2-enyl)benzene-1,4-disulfonamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ncnn2C)cc1
InChIInChI=1S/C15H19N5O4S2/c1-4-10-20(11-5-2)26(23,24)14-8-6-13(7-9-14)25(21,22)18-15-16-12-17-19(15)3/h4-9,12H,1-2,10-11H2,3H3,(H,16,17,18)
InChIKeyTUPJUHJHGZWREX-UHFFFAOYSA-N
MW397.48 g/mol
LogP0.98
Rot. Bonds9

About 1-N-(2-methyl-1,2,4-triazol-3-yl)-4-N,4-N-bis(prop-2-enyl)benzene-1,4-disulfonamide

1-N-(2-methyl-1,2,4-triazol-3-yl)-4-N,4-N-bis(prop-2-enyl)benzene-1,4-disulfonamide (PubChem CID 91648887) has the molecular formula C15H19N5O4S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-N-(2-methyl-1,2,4-triazol-3-yl)-4-N,4-N-bis(prop-2-enyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-(2-methyl-1,2,4-triazol-3-yl)-4-N,4-N-bis(prop-2-enyl)benzene-1,4-disulfonamide
PubChem CID91648887
Molecular FormulaC15H19N5O4S2
Molecular Weight397.48 g/mol
Exact Mass397.09
IUPAC Name1-N-(2-methyl-1,2,4-triazol-3-yl)-4-N,4-N-bis(prop-2-enyl)benzene-1,4-disulfonamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ncnn2C)cc1
InChIInChI=1S/C15H19N5O4S2/c1-4-10-20(11-5-2)26(23,24)14-8-6-13(7-9-14)25(21,22)18-15-16-12-17-19(15)3/h4-9,12H,1-2,10-11H2,3H3,(H,16,17,18)
InChIKeyTUPJUHJHGZWREX-UHFFFAOYSA-N
XLogP0.98
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methyl-1,2,4-triazol-3-yl)-4-N,4-N-bis(prop-2-enyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-(2-methyl-1,2,4-triazol-3-yl)-4-N,4-N-bis(prop-2-enyl)benzene-1,4-disulfonamide (CID 91648887) is 1-N-(2-methyl-1,2,4-triazol-3-yl)-4-N,4-N-bis(prop-2-enyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-(2-methyl-1,2,4-triazol-3-yl)-4-N,4-N-bis(prop-2-enyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-(2-methyl-1,2,4-triazol-3-yl)-4-N,4-N-bis(prop-2-enyl)benzene-1,4-disulfonamide is C=CCN(CC=C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ncnn2C)cc1.
What is the InChIKey of 1-N-(2-methyl-1,2,4-triazol-3-yl)-4-N,4-N-bis(prop-2-enyl)benzene-1,4-disulfonamide?
The InChIKey is TUPJUHJHGZWREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4S2/c1-4-10-20(11-5-2)26(23,24)14-8-6-13(7-9-14)25(21,22)18-15-16-12-17-19(15)3/h4-9,12H,1-2,10-11H2,3H3,(H,16,17,18).
What are the key properties of 1-N-(2-methyl-1,2,4-triazol-3-yl)-4-N,4-N-bis(prop-2-enyl)benzene-1,4-disulfonamide?
1-N-(2-methyl-1,2,4-triazol-3-yl)-4-N,4-N-bis(prop-2-enyl)benzene-1,4-disulfonamide has a molecular weight of 397.48 g/mol, XLogP of 0.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methyl-1,2,4-triazol-3-yl)-4-N,4-N-bis(prop-2-enyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 91648887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).