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

C16H21ClN4 — CID 105363453

IUPACN-[3-(3-chloropropyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine
SMILESCCc1nnc(Nc2cccc(CCCCl)c2)nc1CC
InChIInChI=1S/C16H21ClN4/c1-3-14-15(4-2)20-21-16(19-14)18-13-9-5-7-12(11-13)8-6-10-17/h5,7,9,11H,3-4,6,8,10H2,1-2H3,(H,18,19,21)
InChIKeySDOAZFZJWQANJQ-UHFFFAOYSA-N
MW304.83 g/mol
LogP3.91
Rot. Bonds7

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

N-[3-(3-chloropropyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine (PubChem CID 105363453) has the molecular formula C16H21ClN4 and a molecular weight of 304.83 g/mol. Its IUPAC name is N-[3-(3-chloropropyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[3-(3-chloropropyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine
PubChem CID105363453
Molecular FormulaC16H21ClN4
Molecular Weight304.83 g/mol
Exact Mass304.15
IUPAC NameN-[3-(3-chloropropyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine
SMILESCCc1nnc(Nc2cccc(CCCCl)c2)nc1CC
InChIInChI=1S/C16H21ClN4/c1-3-14-15(4-2)20-21-16(19-14)18-13-9-5-7-12(11-13)8-6-10-17/h5,7,9,11H,3-4,6,8,10H2,1-2H3,(H,18,19,21)
InChIKeySDOAZFZJWQANJQ-UHFFFAOYSA-N
XLogP3.91
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.83
LogP ≤ 53.91
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-[3-(3-chloropropyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine?
The IUPAC name of N-[3-(3-chloropropyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine (CID 105363453) is N-[3-(3-chloropropyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[3-(3-chloropropyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine?
The canonical SMILES for N-[3-(3-chloropropyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine is CCc1nnc(Nc2cccc(CCCCl)c2)nc1CC.
What is the InChIKey of N-[3-(3-chloropropyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine?
The InChIKey is SDOAZFZJWQANJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-3-14-15(4-2)20-21-16(19-14)18-13-9-5-7-12(11-13)8-6-10-17/h5,7,9,11H,3-4,6,8,10H2,1-2H3,(H,18,19,21).
What are the key properties of N-[3-(3-chloropropyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine?
N-[3-(3-chloropropyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine has a molecular weight of 304.83 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloropropyl)phenyl]-5,6-diethyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 105363453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).