3-N-(3-bromophenyl)-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine

C19H20BrN5 — CID 112965107

IUPAC3-N-(3-bromophenyl)-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cccc(C(C)C)c1Nc1cnnc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C19H20BrN5/c1-12(2)16-9-4-6-13(3)18(16)23-17-11-21-25-19(24-17)22-15-8-5-7-14(20)10-15/h4-12H,1-3H3,(H2,22,23,24,25)
InChIKeyHYSTVZMOSRJANW-UHFFFAOYSA-N
MW398.31 g/mol
LogP5.55
Rot. Bonds5

About 3-N-(3-bromophenyl)-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine

3-N-(3-bromophenyl)-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112965107) has the molecular formula C19H20BrN5 and a molecular weight of 398.31 g/mol. Its IUPAC name is 3-N-(3-bromophenyl)-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-bromophenyl)-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112965107
Molecular FormulaC19H20BrN5
Molecular Weight398.31 g/mol
Exact Mass397.09
IUPAC Name3-N-(3-bromophenyl)-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cccc(C(C)C)c1Nc1cnnc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C19H20BrN5/c1-12(2)16-9-4-6-13(3)18(16)23-17-11-21-25-19(24-17)22-15-8-5-7-14(20)10-15/h4-12H,1-3H3,(H2,22,23,24,25)
InChIKeyHYSTVZMOSRJANW-UHFFFAOYSA-N
XLogP5.55
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.31
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[3-(2-methyl-6-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112965141
5-N-(4-methoxyphenyl)-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965132
5-N-(2-methyl-6-propan-2-ylphenyl)-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938601
5-N-(2-methyl-6-propan-2-ylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952385
3-N,5-N-bis(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963643
3-N-cyclohexyl-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112942474
2-N-(3-bromophenyl)-4-N-(2,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928396
5-N-(3-bromophenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969169
3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112954271
4-[[5-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112969331
5-N-(2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961753
3-N-(3-bromophenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965741

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-bromophenyl)-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-bromophenyl)-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112965107) is 3-N-(3-bromophenyl)-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-bromophenyl)-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-bromophenyl)-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cccc(C(C)C)c1Nc1cnnc(Nc2cccc(Br)c2)n1.
What is the InChIKey of 3-N-(3-bromophenyl)-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is HYSTVZMOSRJANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5/c1-12(2)16-9-4-6-13(3)18(16)23-17-11-21-25-19(24-17)22-15-8-5-7-14(20)10-15/h4-12H,1-3H3,(H2,22,23,24,25).
What are the key properties of 3-N-(3-bromophenyl)-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(3-bromophenyl)-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 398.31 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-bromophenyl)-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112965107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).