N-[2-(2-chloroethyl)pentyl]-5,6-diethyl-1,2,4-triazin-3-amine

C14H25ClN4 — CID 114145656

IUPACN-[2-(2-chloroethyl)pentyl]-5,6-diethyl-1,2,4-triazin-3-amine
SMILESCCCC(CCCl)CNc1nnc(CC)c(CC)n1
InChIInChI=1S/C14H25ClN4/c1-4-7-11(8-9-15)10-16-14-17-12(5-2)13(6-3)18-19-14/h11H,4-10H2,1-3H3,(H,16,17,19)
InChIKeyKJSSYFDKSSGBCU-UHFFFAOYSA-N
MW284.83 g/mol
LogP3.45
Rot. Bonds9

About N-[2-(2-chloroethyl)pentyl]-5,6-diethyl-1,2,4-triazin-3-amine

N-[2-(2-chloroethyl)pentyl]-5,6-diethyl-1,2,4-triazin-3-amine (PubChem CID 114145656) has the molecular formula C14H25ClN4 and a molecular weight of 284.83 g/mol. Its IUPAC name is N-[2-(2-chloroethyl)pentyl]-5,6-diethyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[2-(2-chloroethyl)pentyl]-5,6-diethyl-1,2,4-triazin-3-amine
PubChem CID114145656
Molecular FormulaC14H25ClN4
Molecular Weight284.83 g/mol
Exact Mass284.18
IUPAC NameN-[2-(2-chloroethyl)pentyl]-5,6-diethyl-1,2,4-triazin-3-amine
SMILESCCCC(CCCl)CNc1nnc(CC)c(CC)n1
InChIInChI=1S/C14H25ClN4/c1-4-7-11(8-9-15)10-16-14-17-12(5-2)13(6-3)18-19-14/h11H,4-10H2,1-3H3,(H,16,17,19)
InChIKeyKJSSYFDKSSGBCU-UHFFFAOYSA-N
XLogP3.45
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.83
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethyl)pentyl]-5,6-diethyl-1,2,4-triazin-3-amine?
The IUPAC name of N-[2-(2-chloroethyl)pentyl]-5,6-diethyl-1,2,4-triazin-3-amine (CID 114145656) is N-[2-(2-chloroethyl)pentyl]-5,6-diethyl-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[2-(2-chloroethyl)pentyl]-5,6-diethyl-1,2,4-triazin-3-amine?
The canonical SMILES for N-[2-(2-chloroethyl)pentyl]-5,6-diethyl-1,2,4-triazin-3-amine is CCCC(CCCl)CNc1nnc(CC)c(CC)n1.
What is the InChIKey of N-[2-(2-chloroethyl)pentyl]-5,6-diethyl-1,2,4-triazin-3-amine?
The InChIKey is KJSSYFDKSSGBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClN4/c1-4-7-11(8-9-15)10-16-14-17-12(5-2)13(6-3)18-19-14/h11H,4-10H2,1-3H3,(H,16,17,19).
What are the key properties of N-[2-(2-chloroethyl)pentyl]-5,6-diethyl-1,2,4-triazin-3-amine?
N-[2-(2-chloroethyl)pentyl]-5,6-diethyl-1,2,4-triazin-3-amine has a molecular weight of 284.83 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethyl)pentyl]-5,6-diethyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 114145656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).