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

C16H20BrN5 — CID 112959218

IUPAC3-N-(3-bromophenyl)-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine
SMILESBrc1cccc(Nc2nncc(NC3CCCCCC3)n2)c1
InChIInChI=1S/C16H20BrN5/c17-12-6-5-9-14(10-12)20-16-21-15(11-18-22-16)19-13-7-3-1-2-4-8-13/h5-6,9-11,13H,1-4,7-8H2,(H2,19,20,21,22)
InChIKeyXHEWLGROQZMLCV-UHFFFAOYSA-N
MW362.28 g/mol
LogP4.51
Rot. Bonds4

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

3-N-(3-bromophenyl)-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine (PubChem CID 112959218) has the molecular formula C16H20BrN5 and a molecular weight of 362.28 g/mol. Its IUPAC name is 3-N-(3-bromophenyl)-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-bromophenyl)-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine
PubChem CID112959218
Molecular FormulaC16H20BrN5
Molecular Weight362.28 g/mol
Exact Mass361.09
IUPAC Name3-N-(3-bromophenyl)-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine
SMILESBrc1cccc(Nc2nncc(NC3CCCCCC3)n2)c1
InChIInChI=1S/C16H20BrN5/c17-12-6-5-9-14(10-12)20-16-21-15(11-18-22-16)19-13-7-3-1-2-4-8-13/h5-6,9-11,13H,1-4,7-8H2,(H2,19,20,21,22)
InChIKeyXHEWLGROQZMLCV-UHFFFAOYSA-N
XLogP4.51
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-cyclopentyl-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112941612
5-N-cyclopentyl-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112941515
5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112959235
5-N-cyclohexyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112942291
5-N-cyclopropyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112939226
5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112959185
3-N-(3-chloro-4-methylphenyl)-5-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941538
4-[[5-(cycloheptylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112959244
5-N-cycloheptyl-3-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112959237
3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112959360
4-[[5-(cyclopentylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112941608
5-N-cyclopentyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941558

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-bromophenyl)-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-bromophenyl)-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine (CID 112959218) is 3-N-(3-bromophenyl)-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-bromophenyl)-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-bromophenyl)-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine is Brc1cccc(Nc2nncc(NC3CCCCCC3)n2)c1.
What is the InChIKey of 3-N-(3-bromophenyl)-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine?
The InChIKey is XHEWLGROQZMLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5/c17-12-6-5-9-14(10-12)20-16-21-15(11-18-22-16)19-13-7-3-1-2-4-8-13/h5-6,9-11,13H,1-4,7-8H2,(H2,19,20,21,22).
What are the key properties of 3-N-(3-bromophenyl)-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine?
3-N-(3-bromophenyl)-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine has a molecular weight of 362.28 g/mol, XLogP of 4.51, 4 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-cycloheptyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112959218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).