3,6-dichloro-5-(3,5-diethyl-1,2,4-triazol-1-yl)-1,2,4-triazine

C9H10Cl2N6 — CID 81035222

IUPAC3,6-dichloro-5-(3,5-diethyl-1,2,4-triazol-1-yl)-1,2,4-triazine
SMILESCCc1nc(CC)n(-c2nc(Cl)nnc2Cl)n1
InChIInChI=1S/C9H10Cl2N6/c1-3-5-12-6(4-2)17(16-5)8-7(10)14-15-9(11)13-8/h3-4H2,1-2H3
InChIKeyQXPAFDCBRRBAGN-UHFFFAOYSA-N
MW273.13 g/mol
LogP1.88
Rot. Bonds3

About 3,6-dichloro-5-(3,5-diethyl-1,2,4-triazol-1-yl)-1,2,4-triazine

3,6-dichloro-5-(3,5-diethyl-1,2,4-triazol-1-yl)-1,2,4-triazine (PubChem CID 81035222) has the molecular formula C9H10Cl2N6 and a molecular weight of 273.13 g/mol. Its IUPAC name is 3,6-dichloro-5-(3,5-diethyl-1,2,4-triazol-1-yl)-1,2,4-triazine.

Molecular Properties

Compound Name3,6-dichloro-5-(3,5-diethyl-1,2,4-triazol-1-yl)-1,2,4-triazine
PubChem CID81035222
Molecular FormulaC9H10Cl2N6
Molecular Weight273.13 g/mol
Exact Mass272.03
IUPAC Name3,6-dichloro-5-(3,5-diethyl-1,2,4-triazol-1-yl)-1,2,4-triazine
SMILESCCc1nc(CC)n(-c2nc(Cl)nnc2Cl)n1
InChIInChI=1S/C9H10Cl2N6/c1-3-5-12-6(4-2)17(16-5)8-7(10)14-15-9(11)13-8/h3-4H2,1-2H3
InChIKeyQXPAFDCBRRBAGN-UHFFFAOYSA-N
XLogP1.88
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-5-(3,5-diethyl-1,2,4-triazol-1-yl)-1,2,4-triazine?
The IUPAC name of 3,6-dichloro-5-(3,5-diethyl-1,2,4-triazol-1-yl)-1,2,4-triazine (CID 81035222) is 3,6-dichloro-5-(3,5-diethyl-1,2,4-triazol-1-yl)-1,2,4-triazine.
What is the SMILES notation for 3,6-dichloro-5-(3,5-diethyl-1,2,4-triazol-1-yl)-1,2,4-triazine?
The canonical SMILES for 3,6-dichloro-5-(3,5-diethyl-1,2,4-triazol-1-yl)-1,2,4-triazine is CCc1nc(CC)n(-c2nc(Cl)nnc2Cl)n1.
What is the InChIKey of 3,6-dichloro-5-(3,5-diethyl-1,2,4-triazol-1-yl)-1,2,4-triazine?
The InChIKey is QXPAFDCBRRBAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N6/c1-3-5-12-6(4-2)17(16-5)8-7(10)14-15-9(11)13-8/h3-4H2,1-2H3.
What are the key properties of 3,6-dichloro-5-(3,5-diethyl-1,2,4-triazol-1-yl)-1,2,4-triazine?
3,6-dichloro-5-(3,5-diethyl-1,2,4-triazol-1-yl)-1,2,4-triazine has a molecular weight of 273.13 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-5-(3,5-diethyl-1,2,4-triazol-1-yl)-1,2,4-triazine is sourced from PubChem (CID 81035222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).