3,6-dichloro-N-(3,3-difluorobutyl)-1,2,4-triazin-5-amine

C7H8Cl2F2N4 — CID 130612462

IUPAC3,6-dichloro-N-(3,3-difluorobutyl)-1,2,4-triazin-5-amine
SMILESCC(F)(F)CCNc1nc(Cl)nnc1Cl
InChIInChI=1S/C7H8Cl2F2N4/c1-7(10,11)2-3-12-5-4(8)14-15-6(9)13-5/h2-3H2,1H3,(H,12,13,15)
InChIKeyCQMKKDWGVFPDNR-UHFFFAOYSA-N
MW257.07 g/mol
LogP2.64
Rot. Bonds4

About 3,6-dichloro-N-(3,3-difluorobutyl)-1,2,4-triazin-5-amine

3,6-dichloro-N-(3,3-difluorobutyl)-1,2,4-triazin-5-amine (PubChem CID 130612462) has the molecular formula C7H8Cl2F2N4 and a molecular weight of 257.07 g/mol. Its IUPAC name is 3,6-dichloro-N-(3,3-difluorobutyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3,6-dichloro-N-(3,3-difluorobutyl)-1,2,4-triazin-5-amine
PubChem CID130612462
Molecular FormulaC7H8Cl2F2N4
Molecular Weight257.07 g/mol
Exact Mass256.01
IUPAC Name3,6-dichloro-N-(3,3-difluorobutyl)-1,2,4-triazin-5-amine
SMILESCC(F)(F)CCNc1nc(Cl)nnc1Cl
InChIInChI=1S/C7H8Cl2F2N4/c1-7(10,11)2-3-12-5-4(8)14-15-6(9)13-5/h2-3H2,1H3,(H,12,13,15)
InChIKeyCQMKKDWGVFPDNR-UHFFFAOYSA-N
XLogP2.64
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.07
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-(3,3-difluorobutyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3,6-dichloro-N-(3,3-difluorobutyl)-1,2,4-triazin-5-amine (CID 130612462) is 3,6-dichloro-N-(3,3-difluorobutyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3,6-dichloro-N-(3,3-difluorobutyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3,6-dichloro-N-(3,3-difluorobutyl)-1,2,4-triazin-5-amine is CC(F)(F)CCNc1nc(Cl)nnc1Cl.
What is the InChIKey of 3,6-dichloro-N-(3,3-difluorobutyl)-1,2,4-triazin-5-amine?
The InChIKey is CQMKKDWGVFPDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2F2N4/c1-7(10,11)2-3-12-5-4(8)14-15-6(9)13-5/h2-3H2,1H3,(H,12,13,15).
What are the key properties of 3,6-dichloro-N-(3,3-difluorobutyl)-1,2,4-triazin-5-amine?
3,6-dichloro-N-(3,3-difluorobutyl)-1,2,4-triazin-5-amine has a molecular weight of 257.07 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-(3,3-difluorobutyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 130612462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).