3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine

C13H12Cl2N4O2 — CID 81037315

IUPAC3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine
SMILESClc1nnc(Cl)c(NCCc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C13H12Cl2N4O2/c14-11-12(17-13(15)19-18-11)16-4-3-8-1-2-9-10(7-8)21-6-5-20-9/h1-2,7H,3-6H2,(H,16,17,19)
InChIKeyKLJFQGBJKKFPNV-UHFFFAOYSA-N
MW327.17 g/mol
LogP2.60
Rot. Bonds4

About 3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine

3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine (PubChem CID 81037315) has the molecular formula C13H12Cl2N4O2 and a molecular weight of 327.17 g/mol. Its IUPAC name is 3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine
PubChem CID81037315
Molecular FormulaC13H12Cl2N4O2
Molecular Weight327.17 g/mol
Exact Mass326.03
IUPAC Name3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine
SMILESClc1nnc(Cl)c(NCCc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C13H12Cl2N4O2/c14-11-12(17-13(15)19-18-11)16-4-3-8-1-2-9-10(7-8)21-6-5-20-9/h1-2,7H,3-6H2,(H,16,17,19)
InChIKeyKLJFQGBJKKFPNV-UHFFFAOYSA-N
XLogP2.60
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine with MolForge

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Related Compounds

6-chloro-4-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrimidine-4,5-diamine
CID 63023407
3,6-dichloro-N-(2-pyridin-4-ylethyl)-1,2,4-triazin-5-amine
CID 81036321
5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one
CID 136973683
4-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methylpyrimidine-2,4-diamine
CID 80771958
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-methylpyridin-2-amine
CID 60876054
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 36723585
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 18460238
3-chloro-1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzene-1,2-diamine
CID 104833960
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-ethyl-1,3-thiazol-2-amine
CID 62962812
6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 167950243
6-(2-fluoroethyl)-2,3-dihydro-1,4-benzodioxine
CID 175038395
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanediamine
CID 115226007

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine?
The IUPAC name of 3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine (CID 81037315) is 3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine.
What is the SMILES notation for 3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine?
The canonical SMILES for 3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine is Clc1nnc(Cl)c(NCCc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine?
The InChIKey is KLJFQGBJKKFPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O2/c14-11-12(17-13(15)19-18-11)16-4-3-8-1-2-9-10(7-8)21-6-5-20-9/h1-2,7H,3-6H2,(H,16,17,19).
What are the key properties of 3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine?
3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine has a molecular weight of 327.17 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 81037315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).