5-N-(3-bromo-4-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine

C16H22BrN5 — CID 112960966

IUPAC5-N-(3-bromo-4-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
SMILESCCCN(CCC)c1nncc(Nc2ccc(C)c(Br)c2)n1
InChIInChI=1S/C16H22BrN5/c1-4-8-22(9-5-2)16-20-15(11-18-21-16)19-13-7-6-12(3)14(17)10-13/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,20,21)
InChIKeyFKNIGWXNIKFZHB-UHFFFAOYSA-N
MW364.29 g/mol
LogP4.31
Rot. Bonds7

About 5-N-(3-bromo-4-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine

5-N-(3-bromo-4-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine (PubChem CID 112960966) has the molecular formula C16H22BrN5 and a molecular weight of 364.29 g/mol. Its IUPAC name is 5-N-(3-bromo-4-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-bromo-4-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
PubChem CID112960966
Molecular FormulaC16H22BrN5
Molecular Weight364.29 g/mol
Exact Mass363.11
IUPAC Name5-N-(3-bromo-4-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
SMILESCCCN(CCC)c1nncc(Nc2ccc(C)c(Br)c2)n1
InChIInChI=1S/C16H22BrN5/c1-4-8-22(9-5-2)16-20-15(11-18-21-16)19-13-7-6-12(3)14(17)10-13/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,20,21)
InChIKeyFKNIGWXNIKFZHB-UHFFFAOYSA-N
XLogP4.31
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(4-propan-2-ylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112960946
5-N-(5-chloro-2-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112960958
5-N-(4-phenoxyphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112960998
4-N-(3-bromo-4-methylphenyl)-2-N,2-N-diethyl-6-methylpyrimidine-2,4-diamine
CID 112924252
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112960996
5-N-(4-bromo-3-methylphenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112969224
5-N-(2-methoxyethyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112943365
3-N-(3-bromo-4-methylphenyl)-5-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964001
5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963446
5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945741
5-N-(3-bromo-4-methylphenyl)-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967040
5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967033

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-bromo-4-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-bromo-4-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine (CID 112960966) is 5-N-(3-bromo-4-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-bromo-4-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-bromo-4-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine is CCCN(CCC)c1nncc(Nc2ccc(C)c(Br)c2)n1.
What is the InChIKey of 5-N-(3-bromo-4-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine?
The InChIKey is FKNIGWXNIKFZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5/c1-4-8-22(9-5-2)16-20-15(11-18-21-16)19-13-7-6-12(3)14(17)10-13/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,20,21).
What are the key properties of 5-N-(3-bromo-4-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine?
5-N-(3-bromo-4-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine has a molecular weight of 364.29 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-bromo-4-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112960966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).