1-(4-bromophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine

C12H16BrN5O2S — CID 3622552

IUPAC1-(4-bromophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine
SMILESCN(C)c1nc(N(C)C)n(S(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C12H16BrN5O2S/c1-16(2)11-14-12(17(3)4)18(15-11)21(19,20)10-7-5-9(13)6-8-10/h5-8H,1-4H3
InChIKeyDPBDAHAVZLWJDU-UHFFFAOYSA-N
MW374.26 g/mol
LogP1.41
Rot. Bonds4

About 1-(4-bromophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine

1-(4-bromophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine (PubChem CID 3622552) has the molecular formula C12H16BrN5O2S and a molecular weight of 374.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine
PubChem CID3622552
Molecular FormulaC12H16BrN5O2S
Molecular Weight374.26 g/mol
Exact Mass373.02
IUPAC Name1-(4-bromophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine
SMILESCN(C)c1nc(N(C)C)n(S(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C12H16BrN5O2S/c1-16(2)11-14-12(17(3)4)18(15-11)21(19,20)10-7-5-9(13)6-8-10/h5-8H,1-4H3
InChIKeyDPBDAHAVZLWJDU-UHFFFAOYSA-N
XLogP1.41
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-bromophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine (CID 3622552) is 1-(4-bromophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine is CN(C)c1nc(N(C)C)n(S(=O)(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine?
The InChIKey is DPBDAHAVZLWJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O2S/c1-16(2)11-14-12(17(3)4)18(15-11)21(19,20)10-7-5-9(13)6-8-10/h5-8H,1-4H3.
What are the key properties of 1-(4-bromophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine?
1-(4-bromophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine has a molecular weight of 374.26 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 3622552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).