3-N-(3-bromophenyl)-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine

C16H13BrFN5 — CID 112949667

IUPAC3-N-(3-bromophenyl)-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccccc1CNc1cnnc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C16H13BrFN5/c17-12-5-3-6-13(8-12)21-16-22-15(10-20-23-16)19-9-11-4-1-2-7-14(11)18/h1-8,10H,9H2,(H2,19,21,22,23)
InChIKeyGESQEOQKQCMRQW-UHFFFAOYSA-N
MW374.22 g/mol
LogP4.13
Rot. Bonds5

About 3-N-(3-bromophenyl)-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine

3-N-(3-bromophenyl)-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112949667) has the molecular formula C16H13BrFN5 and a molecular weight of 374.22 g/mol. Its IUPAC name is 3-N-(3-bromophenyl)-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-bromophenyl)-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112949667
Molecular FormulaC16H13BrFN5
Molecular Weight374.22 g/mol
Exact Mass373.03
IUPAC Name3-N-(3-bromophenyl)-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccccc1CNc1cnnc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C16H13BrFN5/c17-12-5-3-6-13(8-12)21-16-22-15(10-20-23-16)19-9-11-4-1-2-7-14(11)18/h1-8,10H,9H2,(H2,19,21,22,23)
InChIKeyGESQEOQKQCMRQW-UHFFFAOYSA-N
XLogP4.13
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(3-bromophenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969169
N-[4-[[5-[(2-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112949650
3-N-(3,4-difluorophenyl)-5-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948029
3-N-[2-(2-fluorophenyl)ethyl]-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949549
3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950270
3-N-[(2-fluorophenyl)methyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112949707
3-N-(3-bromophenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965741
3-N-(3-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949989
5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112950572
5-N-[(2-fluorophenyl)methyl]-3-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112949584
3-N-(2,6-difluorophenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953498
3-N-(4-chlorophenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953437

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-bromophenyl)-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-bromophenyl)-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112949667) is 3-N-(3-bromophenyl)-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-bromophenyl)-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-bromophenyl)-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is Fc1ccccc1CNc1cnnc(Nc2cccc(Br)c2)n1.
What is the InChIKey of 3-N-(3-bromophenyl)-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is GESQEOQKQCMRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN5/c17-12-5-3-6-13(8-12)21-16-22-15(10-20-23-16)19-9-11-4-1-2-7-14(11)18/h1-8,10H,9H2,(H2,19,21,22,23).
What are the key properties of 3-N-(3-bromophenyl)-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
3-N-(3-bromophenyl)-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 374.22 g/mol, XLogP of 4.13, 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-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112949667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).