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

C18H25N5O2 — CID 112956396

IUPAC5-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc(CNc2nncc(N3CCCCCC3)n2)cc1OC
InChIInChI=1S/C18H25N5O2/c1-24-15-8-7-14(11-16(15)25-2)12-19-18-21-17(13-20-22-18)23-9-5-3-4-6-10-23/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,19,21,22)
InChIKeyRTUYVPYXOYSFDP-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.88
Rot. Bonds6

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

5-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazin-3-amine (PubChem CID 112956396) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 5-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazin-3-amine
PubChem CID112956396
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name5-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc(CNc2nncc(N3CCCCCC3)n2)cc1OC
InChIInChI=1S/C18H25N5O2/c1-24-15-8-7-14(11-16(15)25-2)12-19-18-21-17(13-20-22-18)23-9-5-3-4-6-10-23/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,19,21,22)
InChIKeyRTUYVPYXOYSFDP-UHFFFAOYSA-N
XLogP2.88
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine
CID 112922785
N-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941832
N-[(4-fluorophenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941063
5-(azepan-1-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-3-amine
CID 112952675
1-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946865
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine
CID 112948751
N-(2-methoxyethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941809
N-[2-(3-methoxyphenyl)ethyl]-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941842
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938348
N-(2-methylpropyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112940461
N-(2,4-dimethoxyphenyl)-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941171
N-[(4-methoxyphenyl)methyl]-5-[4-(3-methylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112951191

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazin-3-amine (CID 112956396) is 5-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazin-3-amine is COc1ccc(CNc2nncc(N3CCCCCC3)n2)cc1OC.
What is the InChIKey of 5-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazin-3-amine?
The InChIKey is RTUYVPYXOYSFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-24-15-8-7-14(11-16(15)25-2)12-19-18-21-17(13-20-22-18)23-9-5-3-4-6-10-23/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,19,21,22).
What are the key properties of 5-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazin-3-amine?
5-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazin-3-amine has a molecular weight of 343.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 112956396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).