3-(azepan-1-yl)-N-[(3-methylphenyl)methyl]-1,2,4-triazin-5-amine

C17H23N5 — CID 112948261

IUPAC3-(azepan-1-yl)-N-[(3-methylphenyl)methyl]-1,2,4-triazin-5-amine
SMILESCc1cccc(CNc2cnnc(N3CCCCCC3)n2)c1
InChIInChI=1S/C17H23N5/c1-14-7-6-8-15(11-14)12-18-16-13-19-21-17(20-16)22-9-4-2-3-5-10-22/h6-8,11,13H,2-5,9-10,12H2,1H3,(H,18,20,21)
InChIKeyFNGZLZKZDVTCIY-UHFFFAOYSA-N
MW297.41 g/mol
LogP3.17
Rot. Bonds4

About 3-(azepan-1-yl)-N-[(3-methylphenyl)methyl]-1,2,4-triazin-5-amine

3-(azepan-1-yl)-N-[(3-methylphenyl)methyl]-1,2,4-triazin-5-amine (PubChem CID 112948261) has the molecular formula C17H23N5 and a molecular weight of 297.41 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-[(3-methylphenyl)methyl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-[(3-methylphenyl)methyl]-1,2,4-triazin-5-amine
PubChem CID112948261
Molecular FormulaC17H23N5
Molecular Weight297.41 g/mol
Exact Mass297.20
IUPAC Name3-(azepan-1-yl)-N-[(3-methylphenyl)methyl]-1,2,4-triazin-5-amine
SMILESCc1cccc(CNc2cnnc(N3CCCCCC3)n2)c1
InChIInChI=1S/C17H23N5/c1-14-7-6-8-15(11-14)12-18-16-13-19-21-17(20-16)22-9-4-2-3-5-10-22/h6-8,11,13H,2-5,9-10,12H2,1H3,(H,18,20,21)
InChIKeyFNGZLZKZDVTCIY-UHFFFAOYSA-N
XLogP3.17
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947003
N-(3-methylphenyl)-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942079
3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112948496
N-(2-phenylethyl)-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine
CID 112941265
3-piperidin-1-yl-N-(pyridin-2-ylmethyl)-1,2,4-triazin-5-amine
CID 112942024
5-N-[(3-methylphenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940479
N-[(4-methylphenyl)methyl]-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112948593
1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947004
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-1,2,4-triazin-5-amine
CID 112948577
N-[(3-methylphenyl)methyl]-4-piperidin-1-ylaniline
CID 39380681
N-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyridin-3-amine
CID 43689504
2-methyl-4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112871781

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-[(3-methylphenyl)methyl]-1,2,4-triazin-5-amine?
The IUPAC name of 3-(azepan-1-yl)-N-[(3-methylphenyl)methyl]-1,2,4-triazin-5-amine (CID 112948261) is 3-(azepan-1-yl)-N-[(3-methylphenyl)methyl]-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-(azepan-1-yl)-N-[(3-methylphenyl)methyl]-1,2,4-triazin-5-amine?
The canonical SMILES for 3-(azepan-1-yl)-N-[(3-methylphenyl)methyl]-1,2,4-triazin-5-amine is Cc1cccc(CNc2cnnc(N3CCCCCC3)n2)c1.
What is the InChIKey of 3-(azepan-1-yl)-N-[(3-methylphenyl)methyl]-1,2,4-triazin-5-amine?
The InChIKey is FNGZLZKZDVTCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5/c1-14-7-6-8-15(11-14)12-18-16-13-19-21-17(20-16)22-9-4-2-3-5-10-22/h6-8,11,13H,2-5,9-10,12H2,1H3,(H,18,20,21).
What are the key properties of 3-(azepan-1-yl)-N-[(3-methylphenyl)methyl]-1,2,4-triazin-5-amine?
3-(azepan-1-yl)-N-[(3-methylphenyl)methyl]-1,2,4-triazin-5-amine has a molecular weight of 297.41 g/mol, XLogP of 3.17, 4 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-methylphenyl)methyl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 112948261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).