3-(azepan-1-yl)-N-(3,4-difluorophenyl)-1,2,4-triazin-5-amine

C15H17F2N5 — CID 112961460

IUPAC3-(azepan-1-yl)-N-(3,4-difluorophenyl)-1,2,4-triazin-5-amine
SMILESFc1ccc(Nc2cnnc(N3CCCCCC3)n2)cc1F
InChIInChI=1S/C15H17F2N5/c16-12-6-5-11(9-13(12)17)19-14-10-18-21-15(20-14)22-7-3-1-2-4-8-22/h5-6,9-10H,1-4,7-8H2,(H,19,20,21)
InChIKeyCJSGPIGMQUUIAJ-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.27
Rot. Bonds3

About 3-(azepan-1-yl)-N-(3,4-difluorophenyl)-1,2,4-triazin-5-amine

3-(azepan-1-yl)-N-(3,4-difluorophenyl)-1,2,4-triazin-5-amine (PubChem CID 112961460) has the molecular formula C15H17F2N5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-(3,4-difluorophenyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-(3,4-difluorophenyl)-1,2,4-triazin-5-amine
PubChem CID112961460
Molecular FormulaC15H17F2N5
Molecular Weight305.33 g/mol
Exact Mass305.15
IUPAC Name3-(azepan-1-yl)-N-(3,4-difluorophenyl)-1,2,4-triazin-5-amine
SMILESFc1ccc(Nc2cnnc(N3CCCCCC3)n2)cc1F
InChIInChI=1S/C15H17F2N5/c16-12-6-5-11(9-13(12)17)19-14-10-18-21-15(20-14)22-7-3-1-2-4-8-22/h5-6,9-10H,1-4,7-8H2,(H,19,20,21)
InChIKeyCJSGPIGMQUUIAJ-UHFFFAOYSA-N
XLogP3.27
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methylphenyl)-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942109
3-(azepan-1-yl)-N-(4-bromophenyl)-1,2,4-triazin-5-amine
CID 112961392
3-(azepan-1-yl)-N-(1,3-benzodioxol-5-yl)-1,2,4-triazin-5-amine
CID 112961433
N-(3-methylphenyl)-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942079
N-(3,4-difluorophenyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941993
1-[4-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]phenyl]ethanone
CID 112942131
N-[3-[(3-pyrrolidin-1-yl-1,2,4-triazin-5-yl)amino]phenyl]acetamide
CID 112941370
methyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate
CID 112942135
5-N-(3,4-difluorophenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939083
4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946753
3-N-(3,4-difluorophenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968968
3-(azepan-1-yl)-N-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine
CID 112961449

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-(3,4-difluorophenyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3-(azepan-1-yl)-N-(3,4-difluorophenyl)-1,2,4-triazin-5-amine (CID 112961460) is 3-(azepan-1-yl)-N-(3,4-difluorophenyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-(azepan-1-yl)-N-(3,4-difluorophenyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3-(azepan-1-yl)-N-(3,4-difluorophenyl)-1,2,4-triazin-5-amine is Fc1ccc(Nc2cnnc(N3CCCCCC3)n2)cc1F.
What is the InChIKey of 3-(azepan-1-yl)-N-(3,4-difluorophenyl)-1,2,4-triazin-5-amine?
The InChIKey is CJSGPIGMQUUIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5/c16-12-6-5-11(9-13(12)17)19-14-10-18-21-15(20-14)22-7-3-1-2-4-8-22/h5-6,9-10H,1-4,7-8H2,(H,19,20,21).
What are the key properties of 3-(azepan-1-yl)-N-(3,4-difluorophenyl)-1,2,4-triazin-5-amine?
3-(azepan-1-yl)-N-(3,4-difluorophenyl)-1,2,4-triazin-5-amine has a molecular weight of 305.33 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-(3,4-difluorophenyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112961460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).