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

C14H23N5O — CID 112944417

IUPAC3-(azepan-1-yl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-5-amine
SMILESc1nnc(N2CCCCCC2)nc1NCC1CCCO1
InChIInChI=1S/C14H23N5O/c1-2-4-8-19(7-3-1)14-17-13(11-16-18-14)15-10-12-6-5-9-20-12/h11-12H,1-10H2,(H,15,17,18)
InChIKeyVCIJIWBPZBWFJU-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.84
Rot. Bonds4

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

3-(azepan-1-yl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-5-amine (PubChem CID 112944417) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-5-amine
PubChem CID112944417
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name3-(azepan-1-yl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-5-amine
SMILESc1nnc(N2CCCCCC2)nc1NCC1CCCO1
InChIInChI=1S/C14H23N5O/c1-2-4-8-19(7-3-1)14-17-13(11-16-18-14)15-10-12-6-5-9-20-12/h11-12H,1-10H2,(H,15,17,18)
InChIKeyVCIJIWBPZBWFJU-UHFFFAOYSA-N
XLogP1.84
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 138033732
N-(oxolan-2-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112886715
N-(3-methylbutyl)-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942066
5-N-(oxolan-2-ylmethyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112944414
5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944542
N-(oxolan-2-ylmethyl)-2-piperidin-1-ylquinazolin-4-amine
CID 3156007
5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944587
3-N-[3-(dimethylamino)propyl]-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944346
6-methyl-N-(oxolan-2-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112912455
3-N-(2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944420
4-N,6-N-bis(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112857188
3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944433

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3-(azepan-1-yl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-5-amine (CID 112944417) is 3-(azepan-1-yl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-(azepan-1-yl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3-(azepan-1-yl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-5-amine is c1nnc(N2CCCCCC2)nc1NCC1CCCO1.
What is the InChIKey of 3-(azepan-1-yl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-5-amine?
The InChIKey is VCIJIWBPZBWFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c1-2-4-8-19(7-3-1)14-17-13(11-16-18-14)15-10-12-6-5-9-20-12/h11-12H,1-10H2,(H,15,17,18).
What are the key properties of 3-(azepan-1-yl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-5-amine?
3-(azepan-1-yl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-5-amine has a molecular weight of 277.37 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112944417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).