5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine

C13H14BrN5O2S — CID 112955022

IUPAC5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
SMILESO=S1(=O)CCC(Nc2nncc(Nc3ccc(Br)cc3)n2)C1
InChIInChI=1S/C13H14BrN5O2S/c14-9-1-3-10(4-2-9)16-12-7-15-19-13(18-12)17-11-5-6-22(20,21)8-11/h1-4,7,11H,5-6,8H2,(H2,16,17,18,19)
InChIKeyQGBROJDDEHANMY-UHFFFAOYSA-N
MW384.26 g/mol
LogP1.98
Rot. Bonds4

About 5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine

5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine (PubChem CID 112955022) has the molecular formula C13H14BrN5O2S and a molecular weight of 384.26 g/mol. Its IUPAC name is 5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
PubChem CID112955022
Molecular FormulaC13H14BrN5O2S
Molecular Weight384.26 g/mol
Exact Mass383.01
IUPAC Name5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
SMILESO=S1(=O)CCC(Nc2nncc(Nc3ccc(Br)cc3)n2)C1
InChIInChI=1S/C13H14BrN5O2S/c14-9-1-3-10(4-2-9)16-12-7-15-19-13(18-12)17-11-5-6-22(20,21)8-11/h1-4,7,11H,5-6,8H2,(H2,16,17,18,19)
InChIKeyQGBROJDDEHANMY-UHFFFAOYSA-N
XLogP1.98
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-[4-(diethylamino)phenyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955047
3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112955028
2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921748
3-N-(1,1-dioxothiolan-3-yl)-5-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112955082
3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112954913
5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955032
3-N-(1,1-dioxothiolan-3-yl)-5-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947193
ethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112955077
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112954871
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112954949
5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954892
1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112954905

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine (CID 112955022) is 5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine is O=S1(=O)CCC(Nc2nncc(Nc3ccc(Br)cc3)n2)C1.
What is the InChIKey of 5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
The InChIKey is QGBROJDDEHANMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O2S/c14-9-1-3-10(4-2-9)16-12-7-15-19-13(18-12)17-11-5-6-22(20,21)8-11/h1-4,7,11H,5-6,8H2,(H2,16,17,18,19).
What are the key properties of 5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine has a molecular weight of 384.26 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112955022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).