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

C15H19ClN4 — CID 105363406

IUPACN-[2-(1-chloroethyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine
SMILESCCc1nnc(Nc2ccccc2C(C)Cl)nc1CC
InChIInChI=1S/C15H19ClN4/c1-4-12-13(5-2)19-20-15(17-12)18-14-9-7-6-8-11(14)10(3)16/h6-10H,4-5H2,1-3H3,(H,17,18,20)
InChIKeyCVKAHFDBAJSYAE-UHFFFAOYSA-N
MW290.80 g/mol
LogP4.04
Rot. Bonds5

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

N-[2-(1-chloroethyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine (PubChem CID 105363406) has the molecular formula C15H19ClN4 and a molecular weight of 290.80 g/mol. Its IUPAC name is N-[2-(1-chloroethyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[2-(1-chloroethyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine
PubChem CID105363406
Molecular FormulaC15H19ClN4
Molecular Weight290.80 g/mol
Exact Mass290.13
IUPAC NameN-[2-(1-chloroethyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine
SMILESCCc1nnc(Nc2ccccc2C(C)Cl)nc1CC
InChIInChI=1S/C15H19ClN4/c1-4-12-13(5-2)19-20-15(17-12)18-14-9-7-6-8-11(14)10(3)16/h6-10H,4-5H2,1-3H3,(H,17,18,20)
InChIKeyCVKAHFDBAJSYAE-UHFFFAOYSA-N
XLogP4.04
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 54.04
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-(1-chloroethyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine?
The IUPAC name of N-[2-(1-chloroethyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine (CID 105363406) is N-[2-(1-chloroethyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[2-(1-chloroethyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine?
The canonical SMILES for N-[2-(1-chloroethyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine is CCc1nnc(Nc2ccccc2C(C)Cl)nc1CC.
What is the InChIKey of N-[2-(1-chloroethyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine?
The InChIKey is CVKAHFDBAJSYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4/c1-4-12-13(5-2)19-20-15(17-12)18-14-9-7-6-8-11(14)10(3)16/h6-10H,4-5H2,1-3H3,(H,17,18,20).
What are the key properties of N-[2-(1-chloroethyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine?
N-[2-(1-chloroethyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine has a molecular weight of 290.80 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-chloroethyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 105363406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).