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

C8H9Cl2N7 — CID 81037852

IUPAC3,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazin-5-amine
SMILESCn1cnc(CCNc2nc(Cl)nnc2Cl)n1
InChIInChI=1S/C8H9Cl2N7/c1-17-4-12-5(16-17)2-3-11-7-6(9)14-15-8(10)13-7/h4H,2-3H2,1H3,(H,11,13,15)
InChIKeySPRMDSDZSTXEJB-UHFFFAOYSA-N
MW274.12 g/mol
LogP0.96
Rot. Bonds4

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

3,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazin-5-amine (PubChem CID 81037852) has the molecular formula C8H9Cl2N7 and a molecular weight of 274.12 g/mol. Its IUPAC name is 3,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazin-5-amine
PubChem CID81037852
Molecular FormulaC8H9Cl2N7
Molecular Weight274.12 g/mol
Exact Mass273.03
IUPAC Name3,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazin-5-amine
SMILESCn1cnc(CCNc2nc(Cl)nnc2Cl)n1
InChIInChI=1S/C8H9Cl2N7/c1-17-4-12-5(16-17)2-3-11-7-6(9)14-15-8(10)13-7/h4H,2-3H2,1H3,(H,11,13,15)
InChIKeySPRMDSDZSTXEJB-UHFFFAOYSA-N
XLogP0.96
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazin-5-amine?
The IUPAC name of 3,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazin-5-amine (CID 81037852) is 3,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazin-5-amine.
What is the SMILES notation for 3,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazin-5-amine?
The canonical SMILES for 3,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazin-5-amine is Cn1cnc(CCNc2nc(Cl)nnc2Cl)n1.
What is the InChIKey of 3,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazin-5-amine?
The InChIKey is SPRMDSDZSTXEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N7/c1-17-4-12-5(16-17)2-3-11-7-6(9)14-15-8(10)13-7/h4H,2-3H2,1H3,(H,11,13,15).
What are the key properties of 3,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazin-5-amine?
3,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazin-5-amine has a molecular weight of 274.12 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 81037852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).