N-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine

C16H19N5O2 — CID 112941832

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
SMILESc1cc2c(cc1CNc1nncc(N3CCCCC3)n1)OCO2
InChIInChI=1S/C16H19N5O2/c1-2-6-21(7-3-1)15-10-18-20-16(19-15)17-9-12-4-5-13-14(8-12)23-11-22-13/h4-5,8,10H,1-3,6-7,9,11H2,(H,17,19,20)
InChIKeyFDVLKEYETVSRBW-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.20
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine

N-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine (PubChem CID 112941832) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
PubChem CID112941832
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
SMILESc1cc2c(cc1CNc1nncc(N3CCCCC3)n1)OCO2
InChIInChI=1S/C16H19N5O2/c1-2-6-21(7-3-1)15-10-18-20-16(19-15)17-9-12-4-5-13-14(8-12)23-11-22-13/h4-5,8,10H,1-3,6-7,9,11H2,(H,17,19,20)
InChIKeyFDVLKEYETVSRBW-UHFFFAOYSA-N
XLogP2.20
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946846
5-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazin-3-amine
CID 112956396
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
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine
CID 112951455
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940489
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-butyl-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112951460
N-[(2-chlorophenyl)methyl]-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941828
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 100791563
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112951329
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine
CID 112939317

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine (CID 112941832) is N-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine is c1cc2c(cc1CNc1nncc(N3CCCCC3)n1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine?
The InChIKey is FDVLKEYETVSRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-2-6-21(7-3-1)15-10-18-20-16(19-15)17-9-12-4-5-13-14(8-12)23-11-22-13/h4-5,8,10H,1-3,6-7,9,11H2,(H,17,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine?
N-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine has a molecular weight of 313.36 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine is sourced from PubChem (CID 112941832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).